From small to large behavior: the transition from the aromatic to the Peierls regime in carbon rings

Journal of Chemical Physics

Volumn 113, Issue 15, 2000, Pages 6096-6106

  Bylaska, Eric J ^a   Kawai, Ryoichi ^b   Weare, John H ^c  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF ALABAMA AT BIRMINGHAM   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; ELECTRON TRANSPORT PROPERTIES; ENERGY GAP; FERMI LEVEL; FULLERENES; LATTICE CONSTANTS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; OPTIMIZATION; PHONONS;

ELECTRON PHONON COUPLING; HARTREE-FOCK THEORY; LOCAL DENSITY APPROXIMATION; PEIERLS TRANSITION;

PHASE TRANSITIONS;

EID: 0034297735     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1308556     Document Type: Article

References (61)

1. G. von Helden, N. G. Gotts, and M. T. Bowers, J. Am. Chem. Soc. 115, 4363 (1993).
2. J. Hunter, J. Fye, and M. F. Jarrold, J. Phys. Chem. 97, 3460 (1993).
3. J. M. Hunter, J. L. Fye, and M. F. Jarrold, J. Chem. Phys. 99, 1785 (1993).
4. P. Dugourd, R. R. Hudgins, J. M. Tenenbaum, and M. F. Jarrold, Phys. Rev. Lett. 80, 4197 (1998).
5. J. Hunter, J. Fye, and M. F. Jarrold, Science 260, 784 (1993).
6. Y. Rubin, M. Kahr, C. B. Knobler, F. Diederich, and C. L. Wilkins, J. Am. Chem. Soc. 113, 495 (1991).
7. F. Diederich, Y. Rubin, C. B. Knobler, R. L. Wheten, K. E. Schriver, K. N. Houk, and Y. Li, Science 245, 1088 (1989).
8. F. Diederich and Y. Rubin, Angew. Chem. 31, 1101 (1992).
9. R. E. Peierls, Quantum Theory of Solids, 1st ed. (Clarendon, Oxford, 1955).
10. H. Handschuh, G. Gantefor, B. Kessler, P. S. Bechthold, and W. Eberhartd, Phys. Rev. Lett. 74, 1095 (1995).
11. T. Wakabayashi, M. Kohno, Y. Achiba, H. Shiromaru, T. Momose, T. Shida, K. Naemura, and Y. Tobe, J. Chem. Phys. 107, 4783 (1997).
12. D. A. Plattner and K. N. Houk, J. Am. Chem. Soc. 117, 4405 (1995).
13. D. A. Plattner, Y. Li, and K. N. Houk, in Modern Acetylene Chemistry, edited by P. J. Stang and F. Diederich (VCH, New York, 1995), pp. 1.
14. K. B. Shelimov, J. M. Hunter, and M. F. Jarrold, Int. J. Mass. Spectrom. 138, 17 (1994).
15. E. J. Bylaska, J. H. Weare, and R. Kawai, Phys. Rev. B 58, R7488 (1998).
16. W. P. Su, J. R. Schrieffer, and A. J. Heeger, Phys. Rev. B 22, 2099 (1980).
17. M. Rice, S. Phillpot, A. Bishop, and D. Campbell, Phys. Rev. B 34, 4139 (1986).
18. J. Paldus and E. Chin, Int. J. Quantum Chem. 24, 373 (1983).
19. J. Paldus, E. Chin, and M. G. Grey, Int. J. Quantum Chem. 24, 395 (1983).
20. R. Pauncz and J. Paldus, Int. J. Quantum Chem. 25, 423 (1983).
21. M. Takahashi and J. Paldus, Int. J. Quantum Chem. 26, 349 (1984).
22. C. Wu, X. Sun, and K. Nasu, Phys. Rev. Lett. 57, 831 (1987).
23. J. L. Bredas and A. J. Heeger, Phys. Rev. Lett. 63, 2534 (1989).
24. C. Wu, X. Sun, and K. Nasu, Phys. Rev. Lett. 63, 2535 (1989).
25. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
26. D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
27. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
28. E. J. Bylaska, P. R. Taylor, R. Kawai, and J. H. Weare, J. Phys. Chem. 100, 6966 (1996).
29. Z. Wang, P. Day, and R. Pachter, Chem. Phys. Lett. 248, 121 (1996).
30. G. Galli, F. Gygi, and J. C. Golaz, Phys. Rev. B 57, 1860 (1998).
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
32. J. A. White and D. M. Bird, Phys. Rev. B 50, 4954 (1994).
33. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
34. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
35. W. Andreoni, D. Scharf, and P. Giannozzi, Chem. Phys. Lett. 173, 449 (1990).
36. R. O. Jones, J. Chem. Phys. 110, 5189 (1999).
37. J. M. L. Martin, J. El-Yazal, and J. P. Francois, Chem. Phys. Lett. 242, 570 (1995).
38. J. Hutter, H. Luthi, and F. Diederich, J. Am. Chem. Soc. 116, 750 (1994).
39. K. Raghavachari and J. Binkley, J. Chem. Phys. 87, 2191 (1987).
40. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 190, 19 (1992).
41. J. M. L. Martin, D. W. Schwenke, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 104, 4657 (1996).
42. M. Feyereisen, M. Gutowski, J. Simons, and J. Almlof, J. Chem. Phys. 96, 2926 (1992).
43. K. Raghavachari, R. A. Whiteside, and J. A. Pople, J. Chem. Phys. 85, 6623 (1986).
44. J. Hutter and H. P. Luthi, J. Chem. Phys. 101, 2213 (1994).
45. J. M. L. Martin and P. R. Taylor, J. Phys. Chem. 100, 6047 (1996).
46. V. Parasuk and J. Almlof, J. Chem. Phys. 91, 1137 (1989).
47. V. Parasuk and J. Almlof, Theor. Chim. Acta 83, 227 (1992).
48. C. J. Brabec, E. B. Anderson, B. N. Davidson, S. A. Kajihara, Q.-M. Zhang, and J. Bernholc, Phys. Rev. B 46, R7326 (1992).
49. K. Raghavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, J. A. Pople, B. G. Johnson, and P. M. W. Gill, Chem. Phys. Lett. 214, 357 (1993).
50. F. Jensen and H. Toftlund, Chem. Phys. Lett. 201, 89 (1993).
51. J. L. Calais, Int. J. Quantum Chem. Sympo. s11, 547 (1977).
52. M. H. McAdon and W. A. Goddard III, J. Chem. Phys. 88, 277 (1988).
53. M. H. McAdon and W. A. Goddard III, J. Phys. Chem. 92, 1352 (1988).
54. M. Springborg, Phys. Rev. B 33, 8475 (1986).
55. M. Springborg, S. L. Drechsler, and J. Malek, Phys. Rev. B 41, 11954 (1990).
56. J. W. Mintmire and C. T. White, Phys. Rev. B 35, 4180 (1987).
57. J. Paloheimo and J. von Boehm, Phys. Rev. B 48, 16948 (1993).
58. M. Springborg, J. L. Calais, O. Goscinski, and L. A. Eriksson, Phys. Rev. B 44, 12713 (1991).
59. J. Ashkenazi et al., Phys. Rev. Lett. 62, 2016 (1989).
60. J. W. Mintmire, Phys. Rev. Lett. 63, 2532 (1989).
61. Y. Ooshika, J. Phys. Soc. Jpn. 12, 1246 (1957).