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Theory for New Carbon-Based Materials

Published online by Cambridge University Press:  25 February 2011

D.W. Brenner ,
R.C. Mowrey ,
J. W. Mintmire ,
J.A. Harrison ,
D.H. Robertson ,
M. Lyons ,
B.I. Dunlap  and
C.T. White
D.W. Brenner
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
R.C. Mowrey
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
J. W. Mintmire
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
J.A. Harrison
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
D.H. Robertson
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
M. Lyons
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
B.I. Dunlap
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
C.T. White
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC. 20375-5000
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Abstract

We review results of our local-density-functional-based cluster calculations and molecular dynamics simulations of fullerenes and related structures. These include predictions of cohesive energies, electronic structures, and photoelectron spectra for a number of pure and chemically substituted fullerenes, studies of the resilience of C60 under severe compression and during surface collisions, simulations of the trapping of Hein the interior of C60, predictions of the strain energy, electronic and elastic properties of graphitic tubules, and simulations of the folding and curling of graphitic ribbons.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 275
Copyright
Copyright © Materials Research Society 1992

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References

REFERENCES

[1] Dunlap, B. I., Connolly, J. W. D., and Sabin, J. R., J. Chem. Phys. 71, 3396 (1979); ibid. 71, 4993 (1979); J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 25, 88 (1982).Google Scholar
[2] Dunlap, B. I., Phys. Rev. A 42, 1127 (1990).Google Scholar
[3] Dunlap, B. I. and Rösch, N., Advances in Quantum Chemistry, ed. Trickey, S. B. (Academic Press, New York, 1990), p. 317.Google Scholar
[4] Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5948 (1980).Google Scholar
[5] Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).Google Scholar
[6] Brenner, D. W., Phys. Rev. B 42, 9458 (1990).Google Scholar
[7] Abell, G. C., Phys. Rev. B 31, 6184 (1985).Google Scholar
[8] Tersoff, J., Phys. Rev. Lett. 56, 632 (1986); J. Tersoff, Phys. Rev. B 37, 6991 (1988); J. Tersoff, Phys. Rev. B 39, 5566 (1989).Google Scholar
[9] Haufler, R. E., Conceicao, J., Chibente, L. P. Chai, F., Byrne, Y., Flanagan, N. E., Haley, S., M. M., O'Brien, S. C. Pan, C. Xiao, Z. Billups, W.E. Ciufolini, M. A. Hauge, R.H. Margrave, J. L. Wilson, L.J. Curl, R.F. Smalley, R. E. J. Phys. Chem., 94, 8634 (1990).Google Scholar
[10] Dunlap, B. I., Brenner, D. W., Mintmire, J. W., Mowrey, R. C., and White, C. T., J. Phys. Chem. 95, 5763 (1991).Google Scholar
[11] Dunlap, B. I., Brenner, D. W., Mowrey, R. C., Mintmire, J. W., Robertson, D.H. and White, C. T., Mat. Res. Soc. Symp. Proc. 206, 687 (1991).CrossRefGoogle Scholar
[12] Saunders, M., Science 253, 330 (1991).Google Scholar
[13] Scuseria, G.E., Chem. Phys. Lett. 176, 423 (1991).Google Scholar
[14] Milliken, J., Keller, T.M., Baronavski, A.P., McElvany, S.W., Callahan, J.H., and Nelson, H.H., Chem. Mat. 3, 386 (1991).CrossRefGoogle Scholar
[15] Klein, D.J., Seitz, W.A., Schmalz, T.G., Nature 323, 703 (1986).CrossRefGoogle Scholar
[16] Dunlap, B. I., Brenner, D. W., Mintmire, J. W., Mowrey, R. C., and White, C. T., J. Phys. Chem. 95, 8737 (1991).Google Scholar
[17] Raghavachari, K. and Rohlfing, C.M., J. Phys. Chem. 96, 2463 (1992).CrossRefGoogle Scholar
[18] O'Keefe, A., Ross, M.M., and Baronavski, A.P., Chem. Phys. Lett. 130, 17(1986).CrossRefGoogle Scholar
[19] Schmalz, T.G., Seitz, W.A., Klein, D.J. and Hite, G.E., J. Am. Chem. Soc. 110, 1113, (1988), and references therein.Google Scholar
[20] Lyons, M., Dunlap, B. I., Brenner, D. W., Robertson, D.H., Mowrey, R. C., Mint-mire, J. W., and White, C. T., Physics and Chemistry of Finite Systems: From Clusters to Crystals, Nato ASI Series, Eds. Jena, P., Khanna, S.N., and Rao, B.K. (Kluwer Academic Publishers, Dordrecht, 1991), in press.Google Scholar
[21] Stone, A.J. and Wales, D.J., Chem. Phys. Lett. 128, 501, (1986).CrossRefGoogle Scholar
[22] lijima, S., Nature 354, 56 (1991).Google Scholar
[23] Mintmire, J. W., Dunlap, B. I., and White, C. T., Phys. Rev. Lett. 68, 631 (1992); J. W. Mintmire, D. H. Robertson, B. I. Dunlap, R. C. Mowrey, D. W. Brenner, and C. T. White, Electrical, Optical, and Magnetic Properties of Organic Solid State Materials, Eds., L. Y. Chiang, A. F. Garito, and D. J. Sandman, MRS Symposia Proceedings No. 247 (Materials Research Society, Pittsburgh, 1992), in press.Google Scholar
[24] Robertson, D. H., Brenner, D. W., and Mintmire, J. W., Phys. Rev. B 45, xx (1992).Google Scholar
[25] Hamada, N., Sawada, S., and Oshiyama, A., Phys. Rev. Lett. 68, 1579 (1992).Google Scholar
[26] Mintmire, J. W. and White, C. T., Phys. Rev. Lett. 50, 101 (1983); Phys. Rev. B 28, 3283 (1983).Google Scholar
[27] Mintmire, J. W., in Density Functional Methods in Chemistry, (Eds., Labanowski, J. and Andzelm, J.), pp. 125–138, Springer-Verlag (1991).Google Scholar
[28] Tibbetts, G. G., J. Crystal Growth 66, 632 (1983).Google Scholar
[29] Dunlap, B. I., Inter. J. Quantum Chem. Symp. 22, 257 (1988).Google Scholar
[30] Mintmire, J. W. and White, C. T., Inter. J. Quantum Chem. Symp. 17, 609 (1983); J. W. Mintmire, F. W. Kutzler, and C. T. White, Phys. Rev. B 36, 3312 (1987).Google Scholar
[31] Mintmire, J. W., Dunlap, B. I., Brenner, D. W., Mowrey, R. C., and White, C. T., Phys. Rev. B 43, 14281 (1991).Google Scholar
[32] Dunlap, B. I., Mintmire, J. W., Robertson, D. H., Brenner, D. W., Mowrey, R. C., and White, C. T., Electrical, Optical, and Magnetic Properties of Organic Solid State Materials, Eds., Chiang, L. Y., Garito, A. F., and Sandman, D. J., MRS Symposia Proceedings No. 247 (Materials Research Society, Pittsburgh, 1992), in press.Google Scholar
[33] Lichtenberger, D. L., Nebesny, K. W., Ray, C. D., Huffman, D. R., and Lamb, L. D., Chem. Phys. Lett 176, 203 (1991).CrossRefGoogle Scholar
[34] Weaver, J. H., Martins, J. L., Komeda, T., Chen, Y., Ohno, T. R., Kroll, G. H., Troullier, N., Haufler, R. E., and Smalley, R. E., Phys. Rev. Lett 66, 1741 (1991).Google Scholar
[35] Mowrey, R. C., Brenner, D. W., Dunlap, B. I., Mintmire, J. W., and White, C. T., J. Phys. Chem. 95, 7138 (1991).Google Scholar
[36] Beck, R.D., John, P. St., Alvarez, M.M., Diedrich, F., and Whetten, R.L., J. Phys. Chem. 95, 8402 (1991).Google Scholar
[37] Busmann, H.-G., Lill, Th., and Hertel, I.V., Chem. Phys. Lett. 187, 459 (1991).Google Scholar
[38] Beck, R.D., John, P. St., Homer, M.L., and Whetten, R.L., Science, 253, 879 (1991).Google Scholar
[39] Weiske, T., Böhme, D.K., Hrusik, J., Krèitshmer, W., and Schwarz, H., Angew. Chem., Int. Ed. Engl. 30, 884 (1991).Google Scholar
[40] Ross, M.M. and Callahan, J. H., J. Phys. Chem., 95, 5720 (1991).Google Scholar
[41] Caldwell, K.A., Giblin, D.E., Hsu, C.S., Cox, D., and Gross, M.L., J. Am. Chem. Soc. 113, 8519 (1991).Google Scholar
[42] Weiske, T., Hrusik, J., Bèhme, D., and Schwarz, H., J. Phys. Chem., 95, 8451 (1991).Google Scholar
[43] Weiske, T., Hruscik, J., Böhme, D., and Schwarz, H., Heiv. Chim. Acta, in press.Google Scholar
[44] Weiske, T., Hrusik, J., Böhme, D., and Schwarz, H., Chem. Phys. Lett., 186, 459 (1991).Google Scholar
[45] Caldwell, K.A., Giblin, D.E., and Gross, M.L., J. Am. Chem. Soc., in press.Google Scholar
[46] Mowrey, R.C., Ross, M.M., and Callahan, J.H., J. Phys. Chem., in press.Google Scholar
[47] Moliere, G.Z., Z. Natiirforsch., 2A, 133 (1947).Google Scholar
[48] O'Connor, D.J. and MacDonald, R.J., Radiat. Effects, 34, 247 (1977).Google Scholar
[49] Brenner, D. W., Harrison, J.A., White, C. T., and Colton, R.J., Thin Solid Films 206, 220 (1991).Google Scholar
[50] Robertson, D. H., Brenner, D. W., and White, C. T., unpublished.Google Scholar
[51] Haufler, R. E., Chai, Y., Chibante, L. P. F., Conceicao, J., Jin, C., Wang, L., Maruyama, S., and Smalley, R. E., Mater. Res. Soc. Symp. Proc. 206, 627 (1991); R. F. Curl and R. E. Smalley, Science 242, 1017 (1988); R. F. Curl and R. E. Smalley, Scientific American 265, 54 (1991); H. Kroto, Science 242, 1139 (1988).Google Scholar