DOI: 10.1021/ct200880m. Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?

Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?

10.1021/ct200880m

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Hod, O. (2012). Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why? Journal of Chemical Theory and Computation, 8(4), 1360â1369.

Authors 1

Oded Hod (first)

References 105 Referenced 279

10.1002/jcc.21724 / J. Comput. Chem. by Hanke F. (2011)
10.1021/jp1064775 / J. Phys. Chem. B by Onodera T. (2010)
10.1021/jp9069866 / J. Phys. Chem. B by Onodera T. (2009)
10.1103/PhysRevB.29.4757 / Phys. Rev. B by Ghosh P. N. (1984)
10.1103/PhysRevB.32.1230 / Phys. Rev. B by Kuzuba T. (1985)
10.1063/1.432257 / J. Chem. Phys. by Green J. F. (1976)
10.1002/ijch.201000052 / Isr. J. Chem. by Hod O. (2010)
10.1103/PhysRevLett.105.046801 / Phys. Rev. Lett. by Marom N. (2010)
10.1126/science.1102896 / Science by Novoselov K. S. (2004)
10.1038/nmat1849 / Nat. Mater. by Geim A. K. (2007)
10.1103/RevModPhys.81.109 / Rev. Mod. Phys. by Castro Neto A. H. (2009)
10.1021/ar100137c / Acc. Chem. Res. by Barone V. (2011)
10.1038/354056a0 / Nature by Iijima S. (1991)
10.1209/0295-5075/28/6/005 / Europhys. Lett. by Charlier J.-C. (1994)
10.1103/PhysRevLett.105.196401 / Phys. Rev. Lett. by Lebegue S. (2010)
10.1021/jz101360k / J. Phys. Chem. Lett. by Björk J. (2010)
10.1103/PhysRevB.71.235415 / Phys. Rev. B by Kolmogorov A. N. (2005)
10.1103/PhysRevB.70.205431 / Phys. Rev. B by Hasegawa M. (2004)
10.1039/a905154f / Phys. Chem. Chem. Phys. by Palser A. H. R. (1999)
10.1088/0957-4484/18/6/065706 / Nanotechnology by Carlson A. (2007)
10.1126/science.289.5479.602 / Science by Cumings J. (2000)
10.1103/PhysRevLett.83.5050 / Phys. Rev. Lett. by Buldum A. (1999)
10.1103/PhysRevLett.103.196401 / Phys. Rev. Lett. by Spanu L. (2009)
10.1103/PhysRevLett.91.126402 / Phys. Rev. Lett. by Rydberg H. (2003)
10.1103/PhysRevB.73.205101 / Phys. Rev. B by Ortmann F. (2006)
10.1016/S0039-6028(03)00109-2 / Surf. Sci. by Rydberg H. (2003)
10.1021/nl103251m / Nano Lett. by Zeng H. (2010)
10.1021/nl1022139 / Nano Lett. by Song L. (2010)
{'key': 'ref29/cit29', 'first-page': '97', 'volume': '18', 'author': 'Ooi N.', 'year': '2006', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Ooi N. (2006)
10.1103/PhysRevB.80.155425 / Phys. Rev. B by Alem N. (2009)
10.1063/1.2903702 / Appl. Phys. Lett. by Pacile D. (2008)
10.1063/1.3041639 / Appl. Phys. Lett. by Han W.-Q. (2008)
10.1021/nl9011497 / Nano Lett. by Meyer J. C. (2009)
10.1002/adma.200900323 / Adv. Mater. by Zhi C. (2009)
10.1073/pnas.0502848102 / Proc. Natl. Acad. Sci. U.S.A. by Novoselov K. S. (2005)
10.1103/PhysRevLett.102.195505 / Phys. Rev. Lett. by Jin C. (2009)
10.1126/science.1184167 / Science by Lee C. (2010)
10.1002/smll.201001628 / Small by Gorbachev R. V. (2011)
10.1103/PhysRevB.83.235312 / Phys. Rev. B by Ribeiro R. M. (2011)
10.1021/nn901648q / ACS Nano by Warner J. H. (2010)
10.1063/1.2679007 / Appl. Phys. Lett. by Qi Y. (2007)
10.1103/PhysRevB.79.115442 / Phys. Rev. B by Topsakal M. (2009)
10.1088/0370-1298/65/10/307 / Proc. Phys. Soc., Ser. A by Taylor R. (1952)
10.1007/BF00744006 / J. Struct. Chem. by Lopatin V. V. (1988)
10.1098/rspa.1924.0101 / Proc. R. Soc. London, Ser. A by Bernal J. D. (1924)
10.1023/A:1014915307738 / J. Mater. Sci. by Chung D. (2002)
10.1103/PhysRev.100.544 / Phys. Rev. by Baskin Y. (1955)
10.1016/0038-1098(95)00381-9 / Solid State Commun. by Solozhenko V. L. (1995)
10.1007/s003390100999 / Appl. Phys. A: Mater. Sci. Process. by Paszkowicz W. (2002)
10.1103/PhysRevLett.96.136404 / Phys. Rev. Lett. by Marini A. (2006)
10.1103/PhysRevB.59.8551 / Phys. Rev. B by Kern G. (1999)
10.1107/S0365110X52001064 / Acta Crystallogr. by Pease R. (1952)
10.1021/nl1023707 / Nano Lett. by Shi Y. (2010)
10.1103/PhysRevB.68.104102 / Phys. Rev. B by Liu L. (2003)
10.1016/S0022-3697(00)00254-7 / J. Phys. Chem. Solids by Mosuang T. E. (2002)
10.1016/S0022-3697(96)00134-5 / J. Phys. Chem. Solids by Yamamura S. (1997)
10.1103/PhysRevB.36.6105 / Phys. Rev. B by Catellani A. (1987)
10.1016/S1386-1425(02)00442-0 / Spectrochim. Acta, Part A by Muramatsu Y. (2003)
10.1088/0370-1298/66/8/117 / Proc. Phys. Soc., Sect. A by Lomer W. M. (1953)
10.1103/PhysRevB.13.5560 / Phys. Rev. B by Zunger A. (1976)
10.1039/tf9282400092 / Trans. Faraday Soc. by Lennard-Jones J. E. (1928)
10.1002/adma.200701681 / Adv. Mater. by Natan A. (2007)
10.1063/1.526675 / J. Math. Phys. by Borwein D. (1985)
10.1080/00268977900100951 / Mol. Phys. by De Leeuw S. W. (1979)
10.1088/0305-4470/24/4/019 / J. Phys. A: Math. Gen. by Zucker I. J. (1991)
10.1021/la00037a029 / Langmuir by Vernov A. (1992)
10.1016/0039-6028(75)90362-3 / Surf. Sci. by Parry D. E. (1975)
10.1090/S0002-9947-98-01983-7 / Trans. Am. Math. Soc. by Borwein D. (1998)
10.1103/PhysRev.117.1466 / Phys. Rev. by Fumi F. G. (1960)
10.1002/andp.19213690304 / Ann. Phys. by Ewald P. P. (1921)
10.1016/0010-4655(96)00016-1 / Comput. Phys. Commun. by Toukmaji A. Y. (1996)
10.1103/PhysRevB.77.035411 / Phys. Rev. B by Hod O. (2008)
10.1103/PhysRevB.76.233401 / Phys. Rev. B by Hod O. (2007)
10.1103/PhysRevLett.99.177204 / Phys. Rev. Lett. by Fernandez-Rossier J. (2007)
10.1103/PhysRevB.76.245415 / Phys. Rev. B by Ezawa M. (2007)
10.1063/1.2761531 / Appl. Phys. Lett. by Shemella P. (2007)
{'key': 'ref77/cit77', 'volume-title': 'Gaussian 09', 'author': 'Frisch M. J.', 'year': '2009'} / Gaussian 09 by Frisch M. J. (2009)
10.1007/BF00533485 / Theor. Chem. Acc. by Hariharan P. C. (1973)
10.1080/00268977000101561 / Mol. Phys. by Boys S. F. (1970)
10.1063/1.472902 / J. Chem. Phys. by Simon S. (1996)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1021/ar700111a / Acc. Chem. Res. by Zhao Y. (2008)
10.1007/s00214-007-0310-x / Theor. Chem. Acc. by Zhao Y. (2008)
10.1021/ct2005616 / J. Chem. Theory Comput. by Marom N. (2011)
10.1080/08927029908022085 / Mol. Simul. by Kganyago K. R. (1999)
10.1103/PhysRevLett.106.153003 / Phys. Rev. Lett. by Ren X. (2011)
10.1103/PhysRevLett.102.073005 / Phys. Rev. Lett. by Tkatchenko A. (2009)
10.1021/ct900410j / J.Chem. Theory Comput. by Marom N. (2009)
10.1007/BF00549096 / Theor. Chem. Acc. by Hirshfeld F. L. (1977)
10.1063/1.1779576 / J. Chem. Phys. by Chu X. (2004)
Tkatchenko, A.Private communication, 2011.
10.1016/j.carbon.2011.02.022 / Carbon by Ding X. (2011)
10.1063/1.3556640 / Appl. Phys. Lett. by Fan Y. (2011)
10.1103/PhysRevB.76.073103 / Phys. Rev. B by Giovannetti G. (2007)
10.1021/nl200464j / Nano Lett. by Liu Z. (2011)
10.1103/PhysRevB.81.155433 / Phys. Rev. B by Slawinska J. (2010)
10.1038/nmat2968 / Nat. Mater. by Xue J. (2011)
10.1038/nnano.2010.172 / Nat. Nano. by Dean C. R. (2010)
10.1103/PhysRevB.75.094104 / Phys. Rev. B by Zobelli A. (2007)
10.1103/PhysRevLett.96.146107 / Phys. Rev. Lett. by Chakarova-Kack S. D. (2006)
10.1103/PhysRevB.69.155406 / Phys. Rev. B by Zacharia R. (2004)
10.1063/1.1743030 / J. Chem. Phys. by Girifalco L. A. (1956)
10.1016/S0009-2614(97)01466-8 / Chem. Phys. Lett. by Benedict L. X. (1998)
10.1021/cg200409d / Cryst. Growth Des. by Marom N. (2011)

Dates

Type	When
Created	13 years, 7 months ago (Jan. 31, 2012, 4:09 p.m.)
Deposited	2 years, 4 months ago (April 14, 2023, 6:36 a.m.)
Indexed	1 week, 1 day ago (Aug. 24, 2025, 6:54 p.m.)
Issued	13 years, 6 months ago (Feb. 24, 2012)
Published	13 years, 6 months ago (Feb. 24, 2012)
Published Online	13 years, 6 months ago (Feb. 24, 2012)
Published Print	13 years, 4 months ago (April 10, 2012)

Funders 0

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BibTeX

@article{Hod_2012, title={Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?}, volume={8}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct200880m}, DOI={10.1021/ct200880m}, number={4}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Hod, Oded}, year={2012}, month=feb, pages={1360–1369} }

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    {
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      "DOI": "10.1021/jp9069866",
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    {
      "key": "ref4/cit4",
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      "DOI": "10.1103/PhysRevB.29.4757",
      "volume": "29",
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      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "1230",
      "DOI": "10.1103/PhysRevB.32.1230",
      "volume": "32",
      "author": "Kuzuba T.",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "656",
      "DOI": "10.1063/1.432257",
      "volume": "64",
      "author": "Green J. F.",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "506",
      "DOI": "10.1002/ijch.201000052",
      "volume": "50",
      "author": "Hod O.",
      "year": "2010",
      "journal-title": "Isr. J. Chem."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "046801",
      "DOI": "10.1103/PhysRevLett.105.046801",
      "volume": "105",
      "author": "Marom N.",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "666",
      "DOI": "10.1126/science.1102896",
      "volume": "306",
      "author": "Novoselov K. S.",
      "year": "2004",
      "journal-title": "Science"
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "183",
      "DOI": "10.1038/nmat1849",
      "volume": "6",
      "author": "Geim A. K.",
      "year": "2007",
      "journal-title": "Nat. Mater."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "109",
      "DOI": "10.1103/RevModPhys.81.109",
      "volume": "81",
      "author": "Castro Neto A. H.",
      "year": "2009",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "269",
      "DOI": "10.1021/ar100137c",
      "volume": "44",
      "author": "Barone V.",
      "year": "2011",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "56",
      "DOI": "10.1038/354056a0",
      "volume": "354",
      "author": "Iijima S.",
      "year": "1991",
      "journal-title": "Nature"
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "403",
      "DOI": "10.1209/0295-5075/28/6/005",
      "volume": "28",
      "author": "Charlier J.-C.",
      "year": "1994",
      "journal-title": "Europhys. Lett."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "196401",
      "DOI": "10.1103/PhysRevLett.105.196401",
      "volume": "105",
      "author": "Lebegue S.",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "3407",
      "DOI": "10.1021/jz101360k",
      "volume": "1",
      "author": "Bj\u00f6rk J.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "235415",
      "DOI": "10.1103/PhysRevB.71.235415",
      "volume": "71",
      "author": "Kolmogorov A. N.",
      "year": "2005",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "205431",
      "DOI": "10.1103/PhysRevB.70.205431",
      "volume": "70",
      "author": "Hasegawa M.",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "4459",
      "DOI": "10.1039/a905154f",
      "volume": "1",
      "author": "Palser A. H. R.",
      "year": "1999",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "065706",
      "DOI": "10.1088/0957-4484/18/6/065706",
      "volume": "18",
      "author": "Carlson A.",
      "year": "2007",
      "journal-title": "Nanotechnology"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "602",
      "DOI": "10.1126/science.289.5479.602",
      "volume": "289",
      "author": "Cumings J.",
      "year": "2000",
      "journal-title": "Science"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "5050",
      "DOI": "10.1103/PhysRevLett.83.5050",
      "volume": "83",
      "author": "Buldum A.",
      "year": "1999",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "196401",
      "DOI": "10.1103/PhysRevLett.103.196401",
      "volume": "103",
      "author": "Spanu L.",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "126402",
      "DOI": "10.1103/PhysRevLett.91.126402",
      "volume": "91",
      "author": "Rydberg H.",
      "year": "2003",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "205101",
      "DOI": "10.1103/PhysRevB.73.205101",
      "volume": "73",
      "author": "Ortmann F.",
      "year": "2006",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "606",
      "DOI": "10.1016/S0039-6028(03)00109-2",
      "volume": "532",
      "author": "Rydberg H.",
      "year": "2003",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "5049",
      "DOI": "10.1021/nl103251m",
      "volume": "10",
      "author": "Zeng H.",
      "year": "2010",
      "journal-title": "Nano Lett."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "3209",
      "DOI": "10.1021/nl1022139",
      "volume": "10",
      "author": "Song L.",
      "year": "2010",
      "journal-title": "Nano Lett."
    },
    {
      "key": "ref29/cit29",
      "first-page": "97",
      "volume": "18",
      "author": "Ooi N.",
      "year": "2006",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "155425",
      "DOI": "10.1103/PhysRevB.80.155425",
      "volume": "80",
      "author": "Alem N.",
      "year": "2009",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "133107",
      "DOI": "10.1063/1.2903702",
      "volume": "92",
      "author": "Pacile D.",
      "year": "2008",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "223103",
      "DOI": "10.1063/1.3041639",
      "volume": "93",
      "author": "Han W.-Q.",
      "year": "2008",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "2683",
      "DOI": "10.1021/nl9011497",
      "volume": "9",
      "author": "Meyer J. C.",
      "year": "2009",
      "journal-title": "Nano Lett."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "2889",
      "DOI": "10.1002/adma.200900323",
      "volume": "21",
      "author": "Zhi C.",
      "year": "2009",
      "journal-title": "Adv. Mater."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "10451",
      "DOI": "10.1073/pnas.0502848102",
      "volume": "102",
      "author": "Novoselov K. S.",
      "year": "2005",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "195505",
      "DOI": "10.1103/PhysRevLett.102.195505",
      "volume": "102",
      "author": "Jin C.",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "76",
      "DOI": "10.1126/science.1184167",
      "volume": "328",
      "author": "Lee C.",
      "year": "2010",
      "journal-title": "Science"
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "465",
      "DOI": "10.1002/smll.201001628",
      "volume": "7",
      "author": "Gorbachev R. V.",
      "year": "2011",
      "journal-title": "Small"
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "235312",
      "DOI": "10.1103/PhysRevB.83.235312",
      "volume": "83",
      "author": "Ribeiro R. M.",
      "year": "2011",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "1299",
      "DOI": "10.1021/nn901648q",
      "volume": "4",
      "author": "Warner J. H.",
      "year": "2010",
      "journal-title": "ACS Nano"
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "081922",
      "DOI": "10.1063/1.2679007",
      "volume": "90",
      "author": "Qi Y.",
      "year": "2007",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "115442",
      "DOI": "10.1103/PhysRevB.79.115442",
      "volume": "79",
      "author": "Topsakal M.",
      "year": "2009",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "834",
      "DOI": "10.1088/0370-1298/65/10/307",
      "volume": "65",
      "author": "Taylor R.",
      "year": "1952",
      "journal-title": "Proc. Phys. Soc., Ser. A"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "466",
      "DOI": "10.1007/BF00744006",
      "volume": "29",
      "author": "Lopatin V. V.",
      "year": "1988",
      "journal-title": "J. Struct. Chem."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "749",
      "DOI": "10.1098/rspa.1924.0101",
      "volume": "106",
      "author": "Bernal J. D.",
      "year": "1924",
      "journal-title": "Proc. R. Soc. London, Ser. A"
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "1475",
      "DOI": "10.1023/A:1014915307738",
      "volume": "37",
      "author": "Chung D.",
      "year": "2002",
      "journal-title": "J. Mater. Sci."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "544",
      "DOI": "10.1103/PhysRev.100.544",
      "volume": "100",
      "author": "Baskin Y.",
      "year": "1955",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0038-1098(95)00381-9",
      "volume": "96",
      "author": "Solozhenko V. L.",
      "year": "1995",
      "journal-title": "Solid State Commun."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "431",
      "DOI": "10.1007/s003390100999",
      "volume": "75",
      "author": "Paszkowicz W.",
      "year": "2002",
      "journal-title": "Appl. Phys. A: Mater. Sci. Process."
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "136404",
      "DOI": "10.1103/PhysRevLett.96.136404",
      "volume": "96",
      "author": "Marini A.",
      "year": "2006",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "8551",
      "DOI": "10.1103/PhysRevB.59.8551",
      "volume": "59",
      "author": "Kern G.",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "356",
      "DOI": "10.1107/S0365110X52001064",
      "volume": "5",
      "author": "Pease R.",
      "year": "1952",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "4134",
      "DOI": "10.1021/nl1023707",
      "volume": "10",
      "author": "Shi Y.",
      "year": "2010",
      "journal-title": "Nano Lett."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "104102",
      "DOI": "10.1103/PhysRevB.68.104102",
      "volume": "68",
      "author": "Liu L.",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "363",
      "DOI": "10.1016/S0022-3697(00)00254-7",
      "volume": "63",
      "author": "Mosuang T. E.",
      "year": "2002",
      "journal-title": "J. Phys. Chem. Solids"
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1016/S0022-3697(96)00134-5",
      "volume": "58",
      "author": "Yamamura S.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. Solids"
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "6105",
      "DOI": "10.1103/PhysRevB.36.6105",
      "volume": "36",
      "author": "Catellani A.",
      "year": "1987",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "1951",
      "DOI": "10.1016/S1386-1425(02)00442-0",
      "volume": "59",
      "author": "Muramatsu Y.",
      "year": "2003",
      "journal-title": "Spectrochim. Acta, Part A"
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "772",
      "DOI": "10.1088/0370-1298/66/8/117",
      "volume": "66",
      "author": "Lomer W. M.",
      "year": "1953",
      "journal-title": "Proc. Phys. Soc., Sect. A"
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "5560",
      "DOI": "10.1103/PhysRevB.13.5560",
      "volume": "13",
      "author": "Zunger A.",
      "year": "1976",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "92",
      "DOI": "10.1039/tf9282400092",
      "volume": "24",
      "author": "Lennard-Jones J. E.",
      "year": "1928",
      "journal-title": "Trans. Faraday Soc."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "4103",
      "DOI": "10.1002/adma.200701681",
      "volume": "19",
      "author": "Natan A.",
      "year": "2007",
      "journal-title": "Adv. Mater."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "2999",
      "DOI": "10.1063/1.526675",
      "volume": "26",
      "author": "Borwein D.",
      "year": "1985",
      "journal-title": "J. Math. Phys."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "1313",
      "DOI": "10.1080/00268977900100951",
      "volume": "37",
      "author": "De Leeuw S. W.",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "873",
      "DOI": "10.1088/0305-4470/24/4/019",
      "volume": "24",
      "author": "Zucker I. J.",
      "year": "1991",
      "journal-title": "J. Phys. A: Math. Gen."
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1021/la00037a029",
      "volume": "8",
      "author": "Vernov A.",
      "year": "1992",
      "journal-title": "Langmuir"
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "433",
      "DOI": "10.1016/0039-6028(75)90362-3",
      "volume": "49",
      "author": "Parry D. E.",
      "year": "1975",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "3131",
      "DOI": "10.1090/S0002-9947-98-01983-7",
      "volume": "350",
      "author": "Borwein D.",
      "year": "1998",
      "journal-title": "Trans. Am. Math. Soc."
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "crossref",
      "first-page": "1466",
      "DOI": "10.1103/PhysRev.117.1466",
      "volume": "117",
      "author": "Fumi F. G.",
      "year": "1960",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1002/andp.19213690304",
      "volume": "369",
      "author": "Ewald P. P.",
      "year": "1921",
      "journal-title": "Ann. Phys."
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "73",
      "DOI": "10.1016/0010-4655(96)00016-1",
      "volume": "95",
      "author": "Toukmaji A. Y.",
      "year": "1996",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "035411",
      "DOI": "10.1103/PhysRevB.77.035411",
      "volume": "77",
      "author": "Hod O.",
      "year": "2008",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "crossref",
      "first-page": "233401",
      "DOI": "10.1103/PhysRevB.76.233401",
      "volume": "76",
      "author": "Hod O.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "crossref",
      "first-page": "177204",
      "DOI": "10.1103/PhysRevLett.99.177204",
      "volume": "99",
      "author": "Fernandez-Rossier J.",
      "year": "2007",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "crossref",
      "first-page": "245415",
      "DOI": "10.1103/PhysRevB.76.245415",
      "volume": "76",
      "author": "Ezawa M.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "crossref",
      "first-page": "042101",
      "DOI": "10.1063/1.2761531",
      "volume": "91",
      "author": "Shemella P.",
      "year": "2007",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "ref77/cit77",
      "volume-title": "Gaussian 09",
      "author": "Frisch M. J.",
      "year": "2009"
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "crossref",
      "first-page": "213",
      "DOI": "10.1007/BF00533485",
      "volume": "28",
      "author": "Hariharan P. C.",
      "year": "1973",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref79/cit79",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1080/00268977000101561",
      "volume": "19",
      "author": "Boys S. F.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref80/cit80",
      "doi-asserted-by": "crossref",
      "first-page": "11024",
      "DOI": "10.1063/1.472902",
      "volume": "105",
      "author": "Simon S.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref82/cit82",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref83/cit83",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref84/cit84",
      "doi-asserted-by": "crossref",
      "first-page": "157",
      "DOI": "10.1021/ar700111a",
      "volume": "41",
      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ref85/cit85",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1007/s00214-007-0310-x",
      "volume": "120",
      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref86/cit86",
      "doi-asserted-by": "crossref",
      "first-page": "3944",
      "DOI": "10.1021/ct2005616",
      "volume": "7",
      "author": "Marom N.",
      "year": "2011",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref87/cit87",
      "doi-asserted-by": "crossref",
      "first-page": "39",
      "DOI": "10.1080/08927029908022085",
      "volume": "22",
      "author": "Kganyago K. R.",
      "year": "1999",
      "journal-title": "Mol. Simul."
    },
    {
      "key": "ref89/cit89",
      "doi-asserted-by": "crossref",
      "first-page": "153003",
      "DOI": "10.1103/PhysRevLett.106.153003",
      "volume": "106",
      "author": "Ren X.",
      "year": "2011",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref90/cit90",
      "doi-asserted-by": "crossref",
      "first-page": "073005",
      "DOI": "10.1103/PhysRevLett.102.073005",
      "volume": "102",
      "author": "Tkatchenko A.",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref91/cit91",
      "doi-asserted-by": "crossref",
      "first-page": "81",
      "DOI": "10.1021/ct900410j",
      "volume": "6",
      "author": "Marom N.",
      "year": "2009",
      "journal-title": "J.Chem. Theory Comput."
    },
    {
      "key": "ref92/cit92",
      "doi-asserted-by": "crossref",
      "first-page": "129",
      "DOI": "10.1007/BF00549096",
      "volume": "44",
      "author": "Hirshfeld F. L.",
      "year": "1977",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref93/cit93",
      "doi-asserted-by": "crossref",
      "first-page": "4083",
      "DOI": "10.1063/1.1779576",
      "volume": "121",
      "author": "Chu X.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref94/cit94",
      "unstructured": "Tkatchenko, A.Private communication, 2011."
    },
    {
      "key": "ref95/cit95",
      "doi-asserted-by": "crossref",
      "first-page": "2522",
      "DOI": "10.1016/j.carbon.2011.02.022",
      "volume": "49",
      "author": "Ding X.",
      "year": "2011",
      "journal-title": "Carbon"
    },
    {
      "key": "ref96/cit96",
      "doi-asserted-by": "crossref",
      "first-page": "083103",
      "DOI": "10.1063/1.3556640",
      "volume": "98",
      "author": "Fan Y.",
      "year": "2011",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "ref97/cit97",
      "doi-asserted-by": "crossref",
      "first-page": "073103",
      "DOI": "10.1103/PhysRevB.76.073103",
      "volume": "76",
      "author": "Giovannetti G.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref98/cit98",
      "doi-asserted-by": "crossref",
      "first-page": "2032",
      "DOI": "10.1021/nl200464j",
      "volume": "11",
      "author": "Liu Z.",
      "year": "2011",
      "journal-title": "Nano Lett."
    },
    {
      "key": "ref99/cit99",
      "doi-asserted-by": "crossref",
      "first-page": "155433",
      "DOI": "10.1103/PhysRevB.81.155433",
      "volume": "81",
      "author": "Slawinska J.",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref100/cit100",
      "doi-asserted-by": "crossref",
      "first-page": "282",
      "DOI": "10.1038/nmat2968",
      "volume": "10",
      "author": "Xue J.",
      "year": "2011",
      "journal-title": "Nat. Mater."
    },
    {
      "key": "ref101/cit101",
      "doi-asserted-by": "crossref",
      "first-page": "722",
      "DOI": "10.1038/nnano.2010.172",
      "volume": "5",
      "author": "Dean C. R.",
      "year": "2010",
      "journal-title": "Nat. Nano."
    },
    {
      "key": "ref102/cit102",
      "doi-asserted-by": "crossref",
      "first-page": "094104",
      "DOI": "10.1103/PhysRevB.75.094104",
      "volume": "75",
      "author": "Zobelli A.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref103/cit103",
      "doi-asserted-by": "crossref",
      "first-page": "146107",
      "DOI": "10.1103/PhysRevLett.96.146107",
      "volume": "96",
      "author": "Chakarova-Kack S. D.",
      "year": "2006",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref104/cit104",
      "doi-asserted-by": "crossref",
      "first-page": "155406",
      "DOI": "10.1103/PhysRevB.69.155406",
      "volume": "69",
      "author": "Zacharia R.",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref105/cit105",
      "doi-asserted-by": "crossref",
      "first-page": "693",
      "DOI": "10.1063/1.1743030",
      "volume": "25",
      "author": "Girifalco L. A.",
      "year": "1956",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref106/cit106",
      "doi-asserted-by": "crossref",
      "first-page": "490",
      "DOI": "10.1016/S0009-2614(97)01466-8",
      "volume": "286",
      "author": "Benedict L. X.",
      "year": "1998",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref107/cit107",
      "doi-asserted-by": "crossref",
      "first-page": "3332",
      "DOI": "10.1021/cg200409d",
      "volume": "11",
      "author": "Marom N.",
      "year": "2011",
      "journal-title": "Cryst. Growth Des."
    }
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  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2012,
        2,
        24
      ]
    ]
  }
}