DOI: 10.1021/cm903760t. Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations

Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations

10.1021/cm903760t

Crossref journal-article

American Chemical Society (ACS)

Chemistry of Materials (316)

Bibliography

Han, S. S., Yu, T. H., Merinov, B. V., van Duin, A. C. T., Yazami, R., & Goddard, W. A. (2010). Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations. Chemistry of Materials, 22(6), 2142â2154.

Authors 6

Sang Soo Han (first)
Ted H. Yu (additional)
Boris V. Merinov (additional)
Adri C. T. van Duin (additional)
Rachid Yazami (additional)
William A. Goddard (additional)

References 46 Referenced 66

{'key': 'ref1/cit1a', 'volume-title': 'Inorganic Solid Fluorides', 'author': 'Watanabe N.', 'year': '1985'} / Inorganic Solid Fluorides by Watanabe N. (1985)
{'key': 'ref1/cit1b', 'volume-title': 'Graphite Fluorides', 'author': 'Watanabe N.', 'year': '1988'} / Graphite Fluorides by Watanabe N. (1988)
10.1080/05698197708982813 / ASLE Trans. by Fusaro R. L. (1975)
10.5796/jesj.29.3.E177 / J. Electrochem. Soc. by Watanabe N. (1961)
Watanabe, N.; Fukuda, M.U.S. Patent 3 536 532, 1970, and U.S. Patent 3 700 502, 1972.
Fukuda, M.; Iijima, T.Power Sources 5,Academic Press:New York, 1975, p713.
10.1016/j.elecom.2007.04.013 / Electrochem. Commun. by Yazami R. (2007)
10.1002/zaac.19875440102 / Z. Anorg. Allg. Chem. by Touhara H. (1987)
10.1103/PhysRevB.47.16162 / Phys. Rev. B by Charlier J. -C. (1993)
10.1006/jssc.1999.8593 / J. Solid State Chem. by Zajac A. (2000)
10.1103/PhysRevB.65.121103 / Phys. Rev. B by Takagi Y. (2002)
10.1016/S0022-4596(03)00132-4 / J. Solid State Chem. by Pelikán P. (2003)
10.1021/jp0310854 / J. Phys. Chem. A by Bettinger H. F. (2004)
10.1002/zaac.19472530506 / Z. Anorg. Allg. Chem. by Rudorff W. (1947)
10.1016/S0065-2792(08)60255-1 / Adv. Inorg. Chem. Radiochem. by Rudorff W. (1959)
10.1021/ja00832a054 / J. Am. Chem. Soc. by Ebert L. B. (1974)
10.1021/ar50128a002 / Acc. Chem. Res. by Kamarchik P. (1978)
10.1021/ja00508a020 / J. Am. Chem. Soc. by Kita Y. (1979)
10.1039/c39830000103 / J. Chem. Soc., Chem. Commun. by Mallouk T. (1983)
10.1098/rsta.1985.0017 / Philos. Trans. R. Soc. London, A by Mallouk T. (1985)
10.1016/0008-6223(91)90212-2 / Carbon by Nakajima T. (1991)
10.1016/0039-6028(92)90516-9 / Surf. Sci. Lett. by Ikemiya N. (1992)
10.1016/0008-6223(93)90108-M / Carbon by Amine K. (1993)
10.1016/0379-6779(95)03298-3 / Synth. Met. by Nakajima T. (1995)
10.1016/j.carbon.2004.06.042 / Carbon by Sato Y. (2004)
10.1016/j.carbon.2004.08.012 / Carbon by Sato Y. (2004)
10.1016/j.carbon.2008.02.029 / Carbon by Zhang W. (2008)
{'key': 'ref10/cit10', 'volume-title': 'Fluorine-Carbon and Fluoride-Carbon Materials', 'author': 'Nakajima T.', 'year': '1995'} / Fluorine-Carbon and Fluoride-Carbon Materials by Nakajima T. (1995)
10.1039/c39890000573 / J. Chem. Soc., Chem. Commun. by Higiwara R. (1989)
{'key': 'ref12/cit12', 'volume-title': 'SEQQUEST code', 'author': 'Schultz P. A.', 'year': '2005'} / SEQQUEST code by Schultz P. A. (2005)
10.1088/0965-0393/13/1/R01 / Modell. Simul. Mater. Sci. Eng. by Mattsson A. E. (2005)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1016/j.jpcs.2006.01.030 / J. Phys. Chem. Solids by Giraudet J. (2006)
10.1515/REVIC.1999.19.1-2.79 / Rev. Inorg. Chem. by Bulusheva L. G. (1999)
10.1023/A:1024989132154 / J. Struct. Chem. by Mitkin V. N. (2003)
10.1016/0022-4596(79)90101-4 / J. Solid State Chem. by Wilkie C. A. (1979)
10.1016/j.jpowsour.2005.05.022 / J. Power Sources by Lam P. (2006)
10.1103/PhysRevLett.96.216103 / Phys. Rev. Lett. by Ewels C. P. (2006)
10.1021/jp004368u / J. Phys. Chem. A by van Duin A. C. T. (2001)
10.1021/jp0276303 / J. Phys. Chem. A by van Duin A. C. T. (2003)
10.1021/jp051450m / J. Phys. Chem. A by Han S. S. (2005)
10.1063/1.1999628 / J. Chem. Phys. by Han S. S. (2005)
10.1021/ja010977j / J. Am. Chem. Soc. by Bettinger H. F. (2001)
10.1103/PhysRevB.63.045413 / Phys. Rev. B by Kudin K. N. (2001)
10.1016/S0008-6223(97)00013-4 / Carbon by Hamwi A. (1997)
10.1021/j100389a010 / J. Phys. Chem. by Mayo S. L. (1990)

Dates

Type	When
Created	15 years, 6 months ago (Feb. 12, 2010, 2:43 p.m.)
Deposited	2 years, 5 months ago (March 16, 2023, 6:46 p.m.)
Indexed	1 week ago (Aug. 30, 2025, 12:39 p.m.)
Issued	15 years, 6 months ago (Feb. 12, 2010)
Published	15 years, 6 months ago (Feb. 12, 2010)
Published Online	15 years, 6 months ago (Feb. 12, 2010)
Published Print	15 years, 5 months ago (March 23, 2010)

Funders 0

None

BibTeX

@article{Han_2010, title={Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations}, volume={22}, ISSN={1520-5002}, url={http://dx.doi.org/10.1021/cm903760t}, DOI={10.1021/cm903760t}, number={6}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Han, Sang Soo and Yu, Ted H. and Merinov, Boris V. and van Duin, Adri C. T. and Yazami, Rachid and Goddard, William A.}, year={2010}, month=feb, pages={2142–2154} }

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      "key": "ref6/cit6",
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      "first-page": "1850",
      "DOI": "10.1016/j.elecom.2007.04.013",
      "volume": "9",
      "author": "Yazami R.",
      "year": "2007",
      "journal-title": "Electrochem. Commun."
    },
    {
      "key": "ref7/cit7",
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      "first-page": "7",
      "DOI": "10.1002/zaac.19875440102",
      "volume": "544",
      "author": "Touhara H.",
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      "journal-title": "Z. Anorg. Allg. Chem."
    },
    {
      "key": "ref8/cit8a",
      "doi-asserted-by": "crossref",
      "first-page": "16162",
      "DOI": "10.1103/PhysRevB.47.16162",
      "volume": "47",
      "author": "Charlier J. -C.",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref8/cit8b",
      "doi-asserted-by": "crossref",
      "first-page": "286",
      "DOI": "10.1006/jssc.1999.8593",
      "volume": "150",
      "author": "Zajac A.",
      "year": "2000",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "ref8/cit8c",
      "doi-asserted-by": "crossref",
      "first-page": "121103",
      "DOI": "10.1103/PhysRevB.65.121103",
      "volume": "65",
      "author": "Takagi Y.",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref8/cit8d",
      "doi-asserted-by": "crossref",
      "first-page": "233",
      "DOI": "10.1016/S0022-4596(03)00132-4",
      "volume": "174",
      "author": "Pelik\u00e1n P.",
      "year": "2003",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "ref8/cit8e",
      "doi-asserted-by": "crossref",
      "first-page": "3016",
      "DOI": "10.1021/jp0310854",
      "volume": "108",
      "author": "Bettinger H. F.",
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      "journal-title": "J. Phys. Chem. A"
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      "DOI": "10.1021/ja00832a054",
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      "doi-asserted-by": "crossref",
      "first-page": "296",
      "DOI": "10.1021/ar50128a002",
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      "key": "ref9/cit9e",
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      "key": "ref9/cit9f",
      "doi-asserted-by": "crossref",
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      "key": "ref9/cit9g",
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      "first-page": "429",
      "DOI": "10.1016/0008-6223(91)90212-2",
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      "author": "Nakajima T.",
      "year": "1991",
      "journal-title": "Carbon"
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    {
      "key": "ref9/cit9i",
      "doi-asserted-by": "crossref",
      "first-page": "L524",
      "DOI": "10.1016/0039-6028(92)90516-9",
      "volume": "274",
      "author": "Ikemiya N.",
      "year": "1992",
      "journal-title": "Surf. Sci. Lett."
    },
    {
      "key": "ref9/cit9j",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1016/0008-6223(93)90108-M",
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      "author": "Amine K.",
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      "key": "ref9/cit9k",
      "doi-asserted-by": "crossref",
      "first-page": "63",
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      "year": "2004",
      "journal-title": "Carbon"
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      "key": "ref9/cit9m",
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    },
    {
      "key": "ref10/cit10",
      "volume-title": "Fluorine-Carbon and Fluoride-Carbon Materials",
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      "year": "1995"
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "573",
      "DOI": "10.1039/c39890000573",
      "author": "Higiwara R.",
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      "year": "2005",
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      "author": "Perdew J. P.",
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      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "1100",
      "DOI": "10.1016/j.jpcs.2006.01.030",
      "volume": "67",
      "author": "Giraudet J.",
      "year": "2006",
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    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "79",
      "DOI": "10.1515/REVIC.1999.19.1-2.79",
      "volume": "19",
      "author": "Bulusheva L. G.",
      "year": "1999",
      "journal-title": "Rev. Inorg. Chem."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "82",
      "DOI": "10.1023/A:1024989132154",
      "volume": "44",
      "author": "Mitkin V. N.",
      "year": "2003",
      "journal-title": "J. Struct. Chem."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1016/0022-4596(79)90101-4",
      "volume": "30",
      "author": "Wilkie C. A.",
      "year": "1979",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "354",
      "DOI": "10.1016/j.jpowsour.2005.05.022",
      "volume": "153",
      "author": "Lam P.",
      "year": "2006",
      "journal-title": "J. Power Sources"
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "216103",
      "DOI": "10.1103/PhysRevLett.96.216103",
      "volume": "96",
      "author": "Ewels C. P.",
      "year": "2006",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref21/cit21a",
      "doi-asserted-by": "crossref",
      "first-page": "9396",
      "DOI": "10.1021/jp004368u",
      "volume": "105",
      "author": "van Duin A. C. T.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref21/cit21b",
      "doi-asserted-by": "crossref",
      "first-page": "3803",
      "DOI": "10.1021/jp0276303",
      "volume": "107",
      "author": "van Duin A. C. T.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. A"
    },
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      "first-page": "4575",
      "DOI": "10.1021/jp051450m",
      "volume": "109",
      "author": "Han S. S.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref21/cit21d",
      "doi-asserted-by": "crossref",
      "first-page": "114703",
      "DOI": "10.1063/1.1999628",
      "volume": "123",
      "author": "Han S. S.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref22/cit22a",
      "doi-asserted-by": "crossref",
      "first-page": "12849",
      "DOI": "10.1021/ja010977j",
      "volume": "123",
      "author": "Bettinger H. F.",
      "year": "2001",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref22/cit22b",
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      "first-page": "045413",
      "DOI": "10.1103/PhysRevB.63.045413",
      "volume": "63",
      "author": "Kudin K. N.",
      "year": "2001",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "723",
      "DOI": "10.1016/S0008-6223(97)00013-4",
      "volume": "35",
      "author": "Hamwi A.",
      "year": "1997",
      "journal-title": "Carbon"
    },
    {
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      "doi-asserted-by": "crossref",
      "first-page": "8897",
      "DOI": "10.1021/j100389a010",
      "volume": "94",
      "author": "Mayo S. L.",
      "year": "1990",
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