DOI: 10.1021/jp2037137. First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO<sub>2</sub> Surfaces

First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2 Surfaces

10.1021/jp2037137

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry C (316)

Bibliography

Oxford, G. A. E., & Chaka, A. M. (2011). First-Principles Calculations of Clean, Oxidized, and Reduced Î²-MnO2 Surfaces. The Journal of Physical Chemistry C, 115(34), 16992â17008.

Authors 2

Gloria A. E. Oxford (first)
Anne M. Chaka (additional)

References 78 Referenced 60

10.1073/pnas.96.7.3447 / Proc. Natl. Acad. Sci. U.S.A. by Post J. E. (1999)
10.1016/S0022-4596(03)00023-9 / J. Solid State Chem. by Balachandran D. (2003)
10.1016/S0022-0728(03)00355-3 / J. Electroanal. Chem. by Cao Y. L. (2003)
10.1023/A:1022216626347 / Russ. J. Appl. Chem. by Ivanova N. D. (2002)
10.1016/j.jcat.2007.11.010 / J. Catal. by Han Y. F. (2008)
10.1016/j.apcatb.2010.06.012 / Appl. Catal., B by Tang X. F. (2010)
10.1061/(ASCE)0733-9372(2005)131:8(1178) / J. Environ. Eng. by Liu D. (2005)
10.1016/j.jhazmat.2010.05.082 / J. Hazard. Mater. by Ahammed M. M. (2010)
10.1016/j.snb.2010.03.087 / Sens. Actuators, B by Cao X. (2010)
10.1021/es00165a005 / Environ. Sci. Technol. by Eary L. E. (1987)
10.1016/0016-7037(91)90451-A / Geochim. Cosmochim. Acta by Johnson C. A. (1991)
10.1016/0021-9797(92)90296-X / J. Colloid Interface Sci. by Fendorf S. E. (1992)
10.1021/es00025a006 / Environ. Sci. Technol. by Fendorf S. E. (1992)
10.1016/0021-9797(92)90181-K / J. Colloid Interface Sci. by Manceau A. (1992)
10.1021/j100045a028 / J. Phys. Chem. by Silvester E. (1995)
10.1021/es991462j / Environ. Sci. Technol. by Nico P. S. (2000)
10.1016/S0016-7037(02)00980-8 / Geochim. Cosmochim. Acta by Weaver R. M. (2002)
10.1016/S0016-7037(98)00146-X / Geochim. Cosmochim. Acta by Nesbitt H. W. (1998)
10.1021/es990788p / Environ. Sci. Technol. by Chiu V. Q. (2000)
10.1021/es0110170 / Environ. Sci. Technol. by Manning B. A. (2002)
10.1016/S0016-7037(02)01301-7 / Geochim. Cosmochim. Acta by Foster A. L. (2003)
10.1021/es900537e / Environ. Sci. Technol. by Zhu M. Q. (2009)
10.1016/0368-2048(75)85010-9 / J. Electron Spectrosc. Relat. Phenom. by Oku M. (1975)
10.1080/01418618408233293 / Philos. Mag. A by Foord J. S. (1984)
10.1116/1.580314 / J. Vac. Sci. Technol., A by Langell M. A. (1996)
10.2138/am.2007.2252 / Am. Mineral. by Loomer D. B. (2007)
10.1016/S0039-6028(98)00668-2 / Surf. Sci. by Chambers S. A. (1999)
10.1021/jp801694e / J. Phys. Chem. C by Xing X. J. (2008)
10.1103/PhysRevB.73.155402 / Phys. Rev. B by Franchini C. (2006)
10.1021/jp068842t / J. Phys. Chem. C by Xia S. W. (2007)
10.1016/j.susc.2009.07.038 / Surf. Sci. by Maphanga R. R. (2009)
Brown, G. E.; Trainor, T. P.; Chaka, A. M.InChemical Bonding at Surfaces and Interfaces;Nilsson, A.; Pettersson, L. G. M.; Norskov, J., Eds.Elsevier:New York, 2008; p457. (10.1016/B978-044452837-7.50008-3)
10.1103/PhysRevLett.81.1038 / Phys. Rev. Lett. by Wang X. G. (1998)
10.1103/PhysRevB.65.035406 / Phys. Rev. B by Reuter K. (2002)
10.1103/PhysRevB.72.165414 / Phys. Rev. B by Batzill M. (2005)
{'key': 'ref36/cit36', 'first-page': '4207', 'volume': '18', 'author': 'Kiejna A.', 'year': '2006', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Kiejna A. (2006)
10.1103/PhysRevB.75.075425 / Phys. Rev. B by Lo C. S. (2007)
10.1007/s00214-006-0189-y / Theor. Chem. Acc. by Perron H. (2007)
10.1103/PhysRevB.81.125423 / Phys. Rev. B by Mason S. E. (2010)
10.1071/CH9930939 / Aust. J. Chem. by Bolzan A. A. (1993)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1063/1.458452 / J. Chem. Phys. by Delley B. (1990)
10.1063/1.1316015 / J. Chem. Phys. by Delley B. (2000)
10.1103/PhysRevB.13.5188 / Phys. Rev. B by Monkhorst H. J. (1976)
10.1143/JPSJ.14.807 / J. Phys. Soc. Jpn. by Yoshimori A. (1959)
10.1103/PhysRevB.61.3563 / Phys. Rev. B by Sato H. (2000)
10.1006/jssc.2002.9564 / J. Solid State Chem. by Balachandran D. (2002)
10.1103/PhysRevB.75.195128 / Phys. Rev. B by Franchini C. (2007)
10.1016/j.gca.2005.01.023 / Geochim. Cosmochim. Acta by Sherman D. M. (2005)
10.1103/PhysRevB.44.943 / Phys. Rev. B by Anisimov V. I. (1991)
10.1103/PhysRevB.83.184107 / Phys. Rev. B by Crocombette J. P. (2011)
10.1103/PhysRevB.82.035114 / Phys. Rev. B by Dorado B. (2010)
10.1209/epl/i2003-10044-0 / Europhys. Lett. by Batzill M. (2004)
10.1103/PhysRevB.70.125426 / Phys. Rev. B by Rohrbach A. (2004)
10.1103/PhysRevLett.94.166101 / Phys. Rev. Lett. by Lemire C. (2005)
10.1103/PhysRevB.70.134110 / Phys. Rev. B by Prosandeev S. A. (2004)
10.1103/PhysRevLett.84.3650 / Phys. Rev. Lett. by Wang X. G. (2000)
10.1016/S0039-6028(01)01551-5 / Surf. Sci. by Stampfl C. (2002)
10.1103/PhysRevB.68.045407 / Phys. Rev. B by Reuter K. (2003)
10.1103/PhysRevLett.90.046103 / Phys. Rev. Lett. by Reuter K. (2003)
10.1103/PhysRevB.67.205424 / Phys. Rev. B by Sun Q. (2003)
10.1063/1.1646460 / Appl. Phys. Lett. by Bergermayer W. (2004)
10.1016/j.susc.2004.09.040 / Surf. Sci. by Trainor T. P. (2004)
10.1103/PhysRevB.83.045423 / Phys. Rev. B by Negreira A. S. (2011)
10.1103/PhysRevB.68.014407 / Phys. Rev. B by Hobbs D. (2003)
{'key': 'ref67/cit67', 'volume-title': 'NIST-JANAF Thermochemical Tables', 'author': 'Chase J.', 'year': '1998', 'edition': '4'} / NIST-JANAF Thermochemical Tables by Chase J. (1998)
10.1016/0021-9614(85)90069-2 / J. Chem. Thermodyn. by Robie R. A. (1985)
{'key': 'ref69/cit69', 'volume-title': 'CRC Handbook of Chemistry and Physics', 'year': '2005', 'edition': '86'} / CRC Handbook of Chemistry and Physics (2005)
10.1021/jp811288n / J. Phys. Chem. C by Morgan B. J. (2009)
10.1103/PhysRevLett.78.495 / Phys. Rev. Lett. by Charlton G. (1997)
10.1103/PhysRevLett.94.246102 / Phys. Rev. Lett. by Lindsay R. (2005)
10.1016/S0039-6028(97)00265-3 / Surf. Sci. by Bates S. P. (1997)
10.1021/jp037141i / J. Phys. Chem. B by Bandura A. V. (2004)
10.1016/j.susc.2007.07.033 / Surf. Sci. by Kamisaka H. (2007)
10.1103/PhysRevB.49.16721 / Phys. Rev. B by Ramamoorthy M. (1994)
10.1016/S0167-5729(02)00100-0 / Surf. Sci. Rep. by Diebold U. (2003)
10.1016/j.susc.2007.02.022 / Surf. Sci. by Jarvis E. A. (2007)
{'key': 'ref79/cit79', 'volume-title': 'Advanced Inorganic Chemistry', 'author': 'Cotton F. A.', 'year': '1999', 'edition': '6'} / Advanced Inorganic Chemistry by Cotton F. A. (1999)

Dates

Type	When
Created	14 years, 1 month ago (July 14, 2011, 3:53 p.m.)
Deposited	2 years, 4 months ago (April 7, 2023, 12:41 a.m.)
Indexed	3 weeks, 5 days ago (July 28, 2025, 2:43 a.m.)
Issued	14 years ago (Aug. 10, 2011)
Published	14 years ago (Aug. 10, 2011)
Published Online	14 years ago (Aug. 10, 2011)
Published Print	13 years, 11 months ago (Sept. 1, 2011)

Funders 0

None

BibTeX

@article{Oxford_2011, title={First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2 Surfaces}, volume={115}, ISSN={1932-7455}, url={http://dx.doi.org/10.1021/jp2037137}, DOI={10.1021/jp2037137}, number={34}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Oxford, Gloria A. E. and Chaka, Anne M.}, year={2011}, month=aug, pages={16992–17008} }

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      "year": "1999",
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    {
      "key": "ref2/cit2",
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      "first-page": "462",
      "DOI": "10.1016/S0022-4596(03)00023-9",
      "volume": "173",
      "author": "Balachandran D.",
      "year": "2003",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "127",
      "DOI": "10.1016/S0022-0728(03)00355-3",
      "volume": "557",
      "author": "Cao Y. L.",
      "year": "2003",
      "journal-title": "J. Electroanal. Chem."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "1420",
      "DOI": "10.1023/A:1022216626347",
      "volume": "75",
      "author": "Ivanova N. D.",
      "year": "2002",
      "journal-title": "Russ. J. Appl. Chem."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "261",
      "DOI": "10.1016/j.jcat.2007.11.010",
      "volume": "253",
      "author": "Han Y. F.",
      "year": "2008",
      "journal-title": "J. Catal."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "156",
      "DOI": "10.1016/j.apcatb.2010.06.012",
      "volume": "99",
      "author": "Tang X. F.",
      "year": "2010",
      "journal-title": "Appl. Catal., B"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "1178",
      "DOI": "10.1061/(ASCE)0733-9372(2005)131:8(1178)",
      "volume": "131",
      "author": "Liu D.",
      "year": "2005",
      "journal-title": "J. Environ. Eng."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "788",
      "DOI": "10.1016/j.jhazmat.2010.05.082",
      "volume": "181",
      "author": "Ahammed M. M.",
      "year": "2010",
      "journal-title": "J. Hazard. Mater."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "730",
      "DOI": "10.1016/j.snb.2010.03.087",
      "volume": "147",
      "author": "Cao X.",
      "year": "2010",
      "journal-title": "Sens. Actuators, B"
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "1187",
      "DOI": "10.1021/es00165a005",
      "volume": "21",
      "author": "Eary L. E.",
      "year": "1987",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "2861",
      "DOI": "10.1016/0016-7037(91)90451-A",
      "volume": "55",
      "author": "Johnson C. A.",
      "year": "1991",
      "journal-title": "Geochim. Cosmochim. Acta"
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "37",
      "DOI": "10.1016/0021-9797(92)90296-X",
      "volume": "153",
      "author": "Fendorf S. E.",
      "year": "1992",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "79",
      "DOI": "10.1021/es00025a006",
      "volume": "26",
      "author": "Fendorf S. E.",
      "year": "1992",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "425",
      "DOI": "10.1016/0021-9797(92)90181-K",
      "volume": "148",
      "author": "Manceau A.",
      "year": "1992",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "16662",
      "DOI": "10.1021/j100045a028",
      "volume": "99",
      "author": "Silvester E.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "3363",
      "DOI": "10.1021/es991462j",
      "volume": "34",
      "author": "Nico P. S.",
      "year": "2000",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "4119",
      "DOI": "10.1016/S0016-7037(02)00980-8",
      "volume": "66",
      "author": "Weaver R. M.",
      "year": "2002",
      "journal-title": "Geochim. Cosmochim. Acta"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "2097",
      "DOI": "10.1016/S0016-7037(98)00146-X",
      "volume": "62",
      "author": "Nesbitt H. W.",
      "year": "1998",
      "journal-title": "Geochim. Cosmochim. Acta"
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "2029",
      "DOI": "10.1021/es990788p",
      "volume": "34",
      "author": "Chiu V. Q.",
      "year": "2000",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "976",
      "DOI": "10.1021/es0110170",
      "volume": "36",
      "author": "Manning B. A.",
      "year": "2002",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "1937",
      "DOI": "10.1016/S0016-7037(02)01301-7",
      "volume": "67",
      "author": "Foster A. L.",
      "year": "2003",
      "journal-title": "Geochim. Cosmochim. Acta"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "6655",
      "DOI": "10.1021/es900537e",
      "volume": "43",
      "author": "Zhu M. Q.",
      "year": "2009",
      "journal-title": "Environ. Sci. Technol."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "465",
      "DOI": "10.1016/0368-2048(75)85010-9",
      "volume": "7",
      "author": "Oku M.",
      "year": "1975",
      "journal-title": "J. Electron Spectrosc. Relat. Phenom."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "657",
      "DOI": "10.1080/01418618408233293",
      "volume": "49",
      "author": "Foord J. S.",
      "year": "1984",
      "journal-title": "Philos. Mag. A"
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "1656",
      "DOI": "10.1116/1.580314",
      "volume": "14",
      "author": "Langell M. A.",
      "year": "1996",
      "journal-title": "J. Vac. Sci. Technol., A"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "72",
      "DOI": "10.2138/am.2007.2252",
      "volume": "92",
      "author": "Loomer D. B.",
      "year": "2007",
      "journal-title": "Am. Mineral."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1016/S0039-6028(98)00668-2",
      "volume": "420",
      "author": "Chambers S. A.",
      "year": "1999",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "15526",
      "DOI": "10.1021/jp801694e",
      "volume": "112",
      "author": "Xing X. J.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "155402",
      "DOI": "10.1103/PhysRevB.73.155402",
      "volume": "73",
      "author": "Franchini C.",
      "year": "2006",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "10427",
      "DOI": "10.1021/jp068842t",
      "volume": "111",
      "author": "Xia S. W.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "3184",
      "DOI": "10.1016/j.susc.2009.07.038",
      "volume": "603",
      "author": "Maphanga R. R.",
      "year": "2009",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "unstructured": "Brown, G. E.; Trainor, T. P.; Chaka, A. M.InChemical Bonding at Surfaces and Interfaces;Nilsson, A.; Pettersson, L. G. M.; Norskov, J., Eds.Elsevier:New York, 2008; p457.",
      "DOI": "10.1016/B978-044452837-7.50008-3"
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "1038",
      "DOI": "10.1103/PhysRevLett.81.1038",
      "volume": "81",
      "author": "Wang X. G.",
      "year": "1998",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "035406",
      "DOI": "10.1103/PhysRevB.65.035406",
      "volume": "65",
      "author": "Reuter K.",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "165414",
      "DOI": "10.1103/PhysRevB.72.165414",
      "volume": "72",
      "author": "Batzill M.",
      "year": "2005",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref36/cit36",
      "first-page": "4207",
      "volume": "18",
      "author": "Kiejna A.",
      "year": "2006",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "075425",
      "DOI": "10.1103/PhysRevB.75.075425",
      "volume": "75",
      "author": "Lo C. S.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "565",
      "DOI": "10.1007/s00214-006-0189-y",
      "volume": "117",
      "author": "Perron H.",
      "year": "2007",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "125423",
      "DOI": "10.1103/PhysRevB.81.125423",
      "volume": "81",
      "author": "Mason S. E.",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "939",
      "DOI": "10.1071/CH9930939",
      "volume": "46",
      "author": "Bolzan A. A.",
      "year": "1993",
      "journal-title": "Aust. J. Chem."
    },
    {
      "key": "ref41/cit41",
      "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": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "508",
      "DOI": "10.1063/1.458452",
      "volume": "92",
      "author": "Delley B.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "7756",
      "DOI": "10.1063/1.1316015",
      "volume": "113",
      "author": "Delley B.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "Monkhorst H. J.",
      "year": "1976",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "807",
      "DOI": "10.1143/JPSJ.14.807",
      "volume": "14",
      "author": "Yoshimori A.",
      "year": "1959",
      "journal-title": "J. Phys. Soc. Jpn."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "3563",
      "DOI": "10.1103/PhysRevB.61.3563",
      "volume": "61",
      "author": "Sato H.",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "91",
      "DOI": "10.1006/jssc.2002.9564",
      "volume": "166",
      "author": "Balachandran D.",
      "year": "2002",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "195128",
      "DOI": "10.1103/PhysRevB.75.195128",
      "volume": "75",
      "author": "Franchini C.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "3249",
      "DOI": "10.1016/j.gca.2005.01.023",
      "volume": "69",
      "author": "Sherman D. M.",
      "year": "2005",
      "journal-title": "Geochim. Cosmochim. Acta"
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "943",
      "DOI": "10.1103/PhysRevB.44.943",
      "volume": "44",
      "author": "Anisimov V. I.",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "185107",
      "DOI": "10.1103/PhysRevB.83.184107",
      "volume": "83",
      "author": "Crocombette J. P.",
      "year": "2011",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "035114",
      "DOI": "10.1103/PhysRevB.82.035114",
      "volume": "82",
      "author": "Dorado B.",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "61",
      "DOI": "10.1209/epl/i2003-10044-0",
      "volume": "65",
      "author": "Batzill M.",
      "year": "2004",
      "journal-title": "Europhys. Lett."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "125426",
      "DOI": "10.1103/PhysRevB.70.125426",
      "volume": "70",
      "author": "Rohrbach A.",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "166101",
      "DOI": "10.1103/PhysRevLett.94.166101",
      "volume": "94",
      "author": "Lemire C.",
      "year": "2005",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "134110",
      "DOI": "10.1103/PhysRevB.70.134110",
      "volume": "70",
      "author": "Prosandeev S. A.",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "3650",
      "DOI": "10.1103/PhysRevLett.84.3650",
      "volume": "84",
      "author": "Wang X. G.",
      "year": "2000",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "368",
      "DOI": "10.1016/S0039-6028(01)01551-5",
      "volume": "500",
      "author": "Stampfl C.",
      "year": "2002",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "045407",
      "DOI": "10.1103/PhysRevB.68.045407",
      "volume": "68",
      "author": "Reuter K.",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "046103",
      "DOI": "10.1103/PhysRevLett.90.046103",
      "volume": "90",
      "author": "Reuter K.",
      "year": "2003",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "205424",
      "DOI": "10.1103/PhysRevB.67.205424",
      "volume": "67",
      "author": "Sun Q.",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "909",
      "DOI": "10.1063/1.1646460",
      "volume": "84",
      "author": "Bergermayer W.",
      "year": "2004",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "204",
      "DOI": "10.1016/j.susc.2004.09.040",
      "volume": "573",
      "author": "Trainor T. P.",
      "year": "2004",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "045423",
      "DOI": "10.1103/PhysRevB.83.045423",
      "volume": "83",
      "author": "Negreira A. S.",
      "year": "2011",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "014407",
      "DOI": "10.1103/PhysRevB.68.014407",
      "volume": "68",
      "author": "Hobbs D.",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref67/cit67",
      "volume-title": "NIST-JANAF Thermochemical Tables",
      "author": "Chase J.",
      "year": "1998",
      "edition": "4"
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "165",
      "DOI": "10.1016/0021-9614(85)90069-2",
      "volume": "17",
      "author": "Robie R. A.",
      "year": "1985",
      "journal-title": "J. Chem. Thermodyn."
    },
    {
      "key": "ref69/cit69",
      "volume-title": "CRC Handbook of Chemistry and Physics",
      "year": "2005",
      "edition": "86"
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "7322",
      "DOI": "10.1021/jp811288n",
      "volume": "113",
      "author": "Morgan B. J.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "495",
      "DOI": "10.1103/PhysRevLett.78.495",
      "volume": "78",
      "author": "Charlton G.",
      "year": "1997",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "246102",
      "DOI": "10.1103/PhysRevLett.94.246102",
      "volume": "94",
      "author": "Lindsay R.",
      "year": "2005",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "crossref",
      "first-page": "386",
      "DOI": "10.1016/S0039-6028(97)00265-3",
      "volume": "385",
      "author": "Bates S. P.",
      "year": "1997",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "crossref",
      "first-page": "7844",
      "DOI": "10.1021/jp037141i",
      "volume": "108",
      "author": "Bandura A. V.",
      "year": "2004",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "crossref",
      "first-page": "4824",
      "DOI": "10.1016/j.susc.2007.07.033",
      "volume": "601",
      "author": "Kamisaka H.",
      "year": "2007",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "crossref",
      "first-page": "16721",
      "DOI": "10.1103/PhysRevB.49.16721",
      "volume": "49",
      "author": "Ramamoorthy M.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref77/cit77",
      "doi-asserted-by": "crossref",
      "first-page": "53",
      "DOI": "10.1016/S0167-5729(02)00100-0",
      "volume": "48",
      "author": "Diebold U.",
      "year": "2003",
      "journal-title": "Surf. Sci. Rep."
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "crossref",
      "first-page": "1909",
      "DOI": "10.1016/j.susc.2007.02.022",
      "volume": "601",
      "author": "Jarvis E. A.",
      "year": "2007",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref79/cit79",
      "volume-title": "Advanced Inorganic Chemistry",
      "author": "Cotton F. A.",
      "year": "1999",
      "edition": "6"
    }
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