Local density approximation calculation of the conformation and electronic structure of poly(fluoroethylene)s

Journal of Physical Chemistry A

Volumn 104, Issue 29, 2000, Pages 6809-6816

  Miao, M S ^a   Zhang, M L ^a   Van Doren, V E ^a   Ladik, J J ^b   Mintmire, J W ^c  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CONFORMATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; POLYETHYLENES; PROBABILITY DENSITY FUNCTION;

CONDUCTION BAND; LOCAL DENSITY APPROXIMATION; POLYFLUOROETHYLENES; VALENCE BAND;

FLUORINE CONTAINING POLYMERS;

EID: 0034226353     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9928661     Document Type: Article

References (39)

1. Tadokoro, H. Structure of Crystalline Polymers; John Wiley & Sons: New York, 1979.
2. Ladik, J. J. Quantum Theory of Polymers as Solids; Plenum: New York, 1988.
3. Sperati, C. A.; Starkweather, H. W., Jr. Adv. Polym. Sci. 1961, 2, 465.
4. Bunn, C. W.; Howells, E. R. Nature 1954, 174, 549.
5. Clark, E. S.; Muus, L. T. Z. Kristallogr. 1962, 117, 119.
6. Kimming, M., Strobl, G.; Stühn, B. Macromolecules 1994, 27, 2481.
7. Natta, G.; Bassi, I. W.; Allegra, G. Atti. Accad. Naz. Lincei Rend., Cl. Sci. Fis. Mat. Nat. 1961, 31, 350.
8. Hasegawa, R.; Kobayashi, M.; Tadokoro, H. Polym. J. 1972, 3, 591.
9. Hasegawa, R.; Takahashi, Y.; Chatani, Y.; Tadokoro, H. Polym. J. 1972, 3, 600.
10. Lando, J. B.; Olf, H. G.; Peterlin, A. J. Polym. Sci., Part A: Polym. Chem. 1966, 4, 941.
11. Pireaux, J. J.; Riga, J.; Caudano, R.; Verbist, J. J.; André, J. M.; Delhalle, J.; Delhalle, S. J. Electron Speetrosc. Relat. Phenom. 1974, 5, 531.
12. Delhalle, J.; Delhalle, S.; André, J. M.; Pireaux, J. J.; Riga, J.; Caudano, R.; Verbist, J. J. J. Electron Spectrosc. Relat. Phenom. 1977, 12, 293.
13. McCubbin, W. L. Chem. Phys. Lett. 1971, 8, 507.
14. Morokuma, K. J. Chem. Phys. 1971, 54, 962.
15. Duke, B. J.; O'Leary, B. Int. J. Quantum Chem. Symp. 1984, 18, 407.
16. Otto, P.; Ladik, J.; Förner, W. Chem. Phys. 1985, 95, 365.
17. Falk, J. E.; Fleming, R. J. J. Phys. C 1975, 8, 627.
18. Kasowski, R. V.; Hsu, W. Y.; Caruthers, E. B. J. Chem. Phys. 1980, 72, 4896.
19. Springborg, M.; Lev, M. Phys. Rev. B. 1989, 40, 3333.
20. Miao, M. S.; Van Camp, P. E.; Van Doren, V. E.; Ladik, J. J.; Mintmire, J. W. Phys. Rev. B. 1996, 54, 10430.
21. Miao, M. S.; Van Doren, V. E.; Van Camp, P. E.; Straub, G. Comput. Mater. Sci. 1998, 10, 362-367.
22. Miao, M. S.; Van Camp, P. E.; Van Doren, V. E.; Ladik, J.; Mintmire, J. W. J. Chem. Phys. 1998, 109, 9623.
23. Miao, M. S.; Van Camp, P. E.; Van Doren, V. E.; Ladik, J. J.; Mintmire, J. W. Int. J. Quantum Chem. 1997, 64, 243.
24. Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396, 4993.
25. Mintmire, J. W.; Dunlap, B. I. Phys. Rev. A 1982, 25, 88.
26. Mintmire, J. W.; Sabin, J. R.; Trickey, S. B. Phys. Rev. B 1982, 26, 1743.
27. Mintmire, J. W.; White, C. T. Phys. Rev. Lett. 1983, 50, 101;
28. Phys. Rev. B 1983, 28, 3283.
29. Mintmire, J. W. Phys. Rev. B 1989, 39, 13350.
30. Mintmire, J. W.; Dunlap, B. I.; White, C. T. Phys. Rev. Lett. 1992, 68, 631.
31. Mintmire, J. W.; Robertson, D. H.; White, T. C. J. Phys. Chem. Solids 1993, 54, 1835.
32. Mintmire, J. W. In Density Functional Methods in Chemistry; Jan K. Labanowski, Jan W. Andzelm, Eds.; Springer-Verlag: New York, 1991; p 125.
33. Gáspar, R. Acta Phys. Acad. Sci. Hung. 1954, 3, 263.
34. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
35. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5948.
36. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
37. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
38. Huzinaga, S.; Ed. Gaussian Basis Sets for Molecular Calculations; Elsevier: New York, 1984.
39. André, J. M.; Delhalle, J. Chem. Phys. Lett. 1972, 17, 145.