Theoretical studies of the electronic and optical properties of permethyl-oligosilanes

Journal of Chemical Physics

Volumn 105, Issue 18, 1996, Pages 8237-8246

  Liu, Zhihua ^a,b   Terakura, Kiyoyuki ^c   Abe, Shuji ^c,d   Harris, John F ^b  

^a JRCAT   (Japan)

^b ACCELRYS INC   (United States)

^c NATL INST FOR ADV INTERDISC RES   (Japan)

^d ELECTROTECHNICAL LABORATORY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001058956     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472675     Document Type: Article

References (37)

1. R. D. Miller and J. Michl, Chem. Rev. 89, 1359 (1989).
2. M. G. Steinmetz, Chem. Rev. 95, 1527 (1995).
3. R. D. Miller, D. Hofer, G. N. Fickes, C. G. Wilson, E. E. Marinero, P Trefonas III, and R. West, Polym. Eng. Sci. 26, 1129 (1986).
4. C. Sandorfy, Can. J. Chem. 33, 1337 (1955).
5. Z. G. Soos and G. W. Hayden, Chem. Phys. 143, 199 (1990).
6. S. Abe, M. Schreiber, and W. P. Su, Chem. Phys. Lett. 192, 425 (1992).
7. T. Hasegawa, Y. Iwasa, H. Sunamura, T. Koda, Y. Tokura, H. Tachibana, M. Matsumoto, and S. Abe, Phys. Rev. Lett. 69 (1992) 668.
8. S. Abe, J. Phys. Soc. Jpn. 63, Suppl. B: Light Emission from Novel Silicon Materials, p. 56 (1994).
9. V. A. Shakin and S. Abe, Phys. Rev. B 50, 4306 (1994).
10. K. Takeda, H. Teramae, and N. Matsumoto, J. Am. Chem. Soc. 108, 8186 (1986).
11. K. Takeda and K. Shiraishi, Phys. Rev. B 39, 11028 (1989).
12. J. W. Mintmire, Phys. Rev. B 39, 13350 (1989).
13. K. A. Klingensmith, J. W. Downing, R. D. Miller, and J. Michl, J. Am. Chem. Soc. 108, 7438 (1986).
14. Y. R. Kim, M. Lee, J. R. G. Thorne, R. M. Hochstrasser, and J. M. Ziegler, Chem. Phys. Lett. 145, 75 (1988).
15. Y. P. Sun, Y. Hamada, L. M. Huang, J. Maxka, J. S. Hsiao, R. West, and J. Michl, J. Am. Chem. Soc. 114, 6301 (1992).
16. Y. P. Sun and J. Michl, J. Am. Chem. Soc. 114, 8186 (1992).
17. C. G. Pitt, M. M. Bursey, and P. F. Rogerson, J. Am. Chem. Soc. 92, 519 (1970).
18. A. Herman, B. Dreczewski, and W. Woknowski, Chem. Phys. 98, 475 (1985).
19. K. Takeda, N. Matsumoto, and M. Fukuchi, Phys. Rev. B 30, 5871 (1984).
20. J. T. Nelson and W. J. Pietro, J. Phys. Chem. 92, 1365 (1988).
21. H. Teramae and J. Michl, Mol. Cryst. Liq. Cryst. 256, 149 (1994).
22. V. Balaji and J. Michl, Polyhedron. 10, 1265 (1991).
23. H. Kishida, H. Tachibana, K. Sakurai, M. Matsumoto, S. Abe, and Y. Tokura, J. Phys. Soc. Jpn. (to be published).
24. H. Kishida, Thesis, Dept. of Phys., Univ. of Tokyo, January, 1996.
25. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
26. L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
27. V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
28. DMol User Guide, version 2.3.7 (San Diego, Biosym Technologies, 1993).
29. B. Delley, J. Chem. Phys. 92, 508 (1990).
30. J. F. Janak, Phys. Rev. B 20, 2206 (1979).
31. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4 (MacGraw-Hill, New York, 1974).
32. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B 37, 10159 (1988).
33. G. Brocks, P. J. Kelly, and R. Car, Synth. Met. 55-57, 4343 (1993).
34. G. Brocks, J. Chem. Phys. 102, 2522 (1995).
35. Z. H. Liu and K. Terakura (unpublished result).
36. Y. Kanemitsu, K. Suzuki, Y. Nakayoshi, and Y. Matumoto, Phys. Rev. B 46, 3916 (1992).
37. G. F. Bertsch, A. Bulgac, D. Tomanék, and Y. Wang, Phys. Rev. Lett. 67, 2690 (1991).