Charge-transfer effects in graphite intercalates: <i>Ab initio</i> calculations and neutron-diffraction experiment

C. T. Chan; W. A. Kamitakahara; K. M. Ho; P. C. Eklund

doi:10.1103/PhysRevLett.58.1528

Access by Xinjiang University

Charge-transfer effects in graphite intercalates: Ab initio calculations and neutron-diffraction experiment

C. T. Chan, W. A. Kamitakahara, and K. M. Ho

P. C. Eklund

Ames Laboratory, Iowa State University, Ames, Iowa 50011

Department of Physics and Astronomy, University of Kentucky, Lexington, Kentucky 40506

PDF

Phys. Rev. Lett. 58, 1528 – Published 13 April, 1987

DOI: https://doi.org/10.1103/PhysRevLett.58.1528

Abstract

First-principles, total-energy electronic structure calculations have been used to study the effects of charge transfer in graphite intercalation compounds. Together with an in situ diffraction study on graphite undergoing intercalation with sulphuric acid, the results strongly support the idea of a universal relationship between charge transfer and the C—C bond length.

References (18)

D. E. Nixon and G. S. Parry, J. Phys. C 2, 1732 (1969).
L. Pietronero and S. Strässler, Phys. Rev. Lett. 47, 593 (1981).
D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
See, e.g., Theory of the Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983).
L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984).
S. Fahy, S. G. Louie and M. L. Cohen, Phys. Rev. B 34, 1191 (1986).
C. T. Chan, D. Vanderbilt and S. G. Louie, Phys. Rev. B 33, 2455 (1986).
O. L. Blakslee, D. G. Proctor, E. J. Seldin, G. E. Spence and T. Weng, J. Appl. Phys. 41, 3373 (1970); E. J. Seldin and C. W. Nezbeda, 41, 3389 (1970).
M. Kertesz, F. Vonderviszt, and R. Hoffman, in Intercalated Graphite, edited by M. S. Dresselhaus, G. Dresselhaus, J. E. Fischer, and M. J. Moran, Materials Research Society Proceedings No. 20 (Elsevier, New York, 1983), p. 141; M. Kertesz, Mol. Cryst. Liq. Cryst. 125, 103 (1983).
For a preliminary account with technical details, see W. A. Kamitakahara, J. L. Zarestky and P. C. Eklund, Synth. Met. 12, 301 (1985).
W. Rüdorff, Adv. Inorg. Chem. Radiochem. 1, 223 (1959).
S. Aronson, S. LeMont and J. Weiner, Inorg. Chem. 10, 1296 (1971).
J. O. Besenhard, E. Wudy, H. Möhwald, J. J. Nickl, W. Biberacher and . W. Foag, Synth. Met. 7, 185 (1983).
B. Bouayad, H. Fuzellier, M. LeLaurain, A. Métrot and F. Rousseaux, Synth. Met. 7, 325 (1983).
P. C. Eklund, C. H. Olk, F. J. Holler, J. C. Spolar and E. T. Arakawa, J. Mater. Res. 1(2), 361 (1986).
P. C. Eklund, E. T. Arakawa, J. L. Zarestky, W. A. Kamitakahara and G. D. Mahan, Synth. Met. 12, 97 (1985).
D. Guérard, C. Zeller and A. Hérold, C. R. Acad. Sci. Paris Ser. C 238, 437 (1976).

[c1] D. E. Nixon and G. S. Parry, J. Phys. C 2, 1732 (1969).

[c2] L. Pietronero and S. Strässler, Phys. Rev. Lett. 47, 593 (1981).

[c3] D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).

[c4] See, e.g., Theory of the Inhomogeneous Electron Gas, edited by N. H. March and S. Lundqvist (Plenum, New York, 1983).

[c5] L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).

[c6] J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984).

[c7] S. Fahy, S. G. Louie and M. L. Cohen, Phys. Rev. B 34, 1191 (1986).

[c8] C. T. Chan, D. Vanderbilt and S. G. Louie, Phys. Rev. B 33, 2455 (1986).

[c9] O. L. Blakslee, D. G. Proctor, E. J. Seldin, G. E. Spence and T. Weng, J. Appl. Phys. 41, 3373 (1970); E. J. Seldin and C. W. Nezbeda, 41, 3389 (1970).

[c10] M. Kertesz, F. Vonderviszt, and R. Hoffman, in Intercalated Graphite, edited by M. S. Dresselhaus, G. Dresselhaus, J. E. Fischer, and M. J. Moran, Materials Research Society Proceedings No. 20 (Elsevier, New York, 1983), p. 141; M. Kertesz, Mol. Cryst. Liq. Cryst. 125, 103 (1983).

[c11] For a preliminary account with technical details, see W. A. Kamitakahara, J. L. Zarestky and P. C. Eklund, Synth. Met. 12, 301 (1985).

[c12] W. Rüdorff, Adv. Inorg. Chem. Radiochem. 1, 223 (1959).

[c13] S. Aronson, S. LeMont and J. Weiner, Inorg. Chem. 10, 1296 (1971).

[c14] J. O. Besenhard, E. Wudy, H. Möhwald, J. J. Nickl, W. Biberacher and . W. Foag, Synth. Met. 7, 185 (1983).

[c15] B. Bouayad, H. Fuzellier, M. LeLaurain, A. Métrot and F. Rousseaux, Synth. Met. 7, 325 (1983).

[c16] P. C. Eklund, C. H. Olk, F. J. Holler, J. C. Spolar and E. T. Arakawa, J. Mater. Res. 1(2), 361 (1986).

[c17] P. C. Eklund, E. T. Arakawa, J. L. Zarestky, W. A. Kamitakahara and G. D. Mahan, Synth. Met. 12, 97 (1985).

[c18] D. Guérard, C. Zeller and A. Hérold, C. R. Acad. Sci. Paris Ser. C 238, 437 (1976).

Physical Review Letters

Export citation

Export citation

Charge-transfer effects in graphite intercalates: Ab initio calculations and neutron-diffraction experiment

Abstract

References (18)

Outline

Information

Filter

Filter

Article Lookup

Enter a citation