On the structural and electronic properties of poly(dicarbon monofluoride): Solid-state semi-empirical INDO study

Journal of Solid State Chemistry

Volumn 174, Issue 2, 2003, Pages 233-240

  Pelikán, Peter ^a,b   Noga, Jozef ^c,d   Biskupič, Stanislav ^a  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^b BRNO UNIVERSITY OF TECHNOLOGY   (Czech Republic)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

^d Faculty of Natural Sciences   (Slovakia)

Author keywords

Band structure; Electric conductivity; Geometric structure; Intercalated graphite; Poly(dicarbon monofluoride)

Indexed keywords

BAND STRUCTURE; ELECTRONIC PROPERTIES; ENTROPY; OPTIMIZATION;

STACKING SEQUENCES;

AROMATIC HYDROCARBONS;

CYCLOHEXANE; FLUORINE DERIVATIVE; POLY(DICARBON MONOFLUORIDE); UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL ANALYSIS; COMPARATIVE STUDY; CONDUCTANCE; ELECTRONICS; EMPIRICISM; ENERGY; GEOMETRY; INTERCALATION COMPLEX; MATHEMATICAL ANALYSIS; MOLECULAR STABILITY; QUANTUM CHEMISTRY; SOLID STATE; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS; SURFACE PROPERTY; X RAY ANALYSIS;

EID: 0042160028     PISSN: 00224596     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-4596(03)00132-4     Document Type: Article

References (31)

1. Nakajima V.T., Watanabe N. Graphite Fluorides and Carbon-Fluorine Compounds. 1991;CRC Press, Boca Raton, FL.
2. Hamwi A., Daoud M., Cousseins J.C. Synth. Metals. 30:1989;23.
3. Watanabe N. Solid State Ionics. 1:1980;87.
4. Fukuda M., Iijima T. Gabano J.P. Lithium Batteries. 1983;Academic Press, London.
5. Zajac A., Pelikán P., Minár J., Noga J., Straka M., Baňackỳ P., Biskupič S. J. Solid State Chem. 150:2000;286.
6. Fusaro R.L., Sliney H.E. A. S. L. E. Trans. 13:1970;56.
7. Kita Y., Watanabe N., Fujii Y. J. Am. Chem. Soc. 101:1979;3822.
8. n, Master's Thesis, Kyoto University, Kyoto, 1979.
9. Ebert L.B., Brauman J.I., Huggins R.A. J. Am. Chem. Soc. 96:1974;7841.
10. Nakajima T., Kawaguchi M., Watanabe N. Carbon. 20:1982;287.
11. Touhara H., Kadono K., Fujii Y., Watanabe N. Z. Anorg. Allg. Chem. 544:1987;7.
12. Boča R. Int. J. Quantum Chem. 31:1987;941 Boča R. Int. J. Quantum Chem. 34:1988;385.
13. Boča R. Int. J. Quantum Chem. 31:1987;941 Boča R. Int. J. Quantum Chem. 34:1988;385.
14. Deák, Acta Phys. Acad. Sci. Hung. 50 (1981) 247 Deák, Acta Phys. Status Solidi 217 (2000) 9.
15. Deák, Acta Phys. Acad. Sci. Hung. 50 (1981) 247 Deák, Acta Phys. Status Solidi 217 (2000) 9.
16. Evarestov R.A., Bredow Th., Jug K. Phys. Solid State. 43:2001;1774.
17. P. Baňackỳ, S. Biskupič, J. Noga, P. Noga, P. Pelikán, A. Zajac, SOLID2000 - A Program System Designed for Calculation of the Electronic Structure of Solid State Systems, S-tech Inc., Bratislava, 2000; www.stech.sk.
18. Noga J., Baňacký P., Biskupič S., Boča R., Pelikán P., Svrček M., Zajac A. J. Comput. Chem. 20:1999;253.
19. Zajac A., Pelikán P., Noga J., Baňacký P., Biskupič S., Svrček M. J. Phys. Chem. 104:2000;1708.
20. Pelikán P., Košuth M., Biskupič S., Noga J., Straka M., Zajac A., Baòackỳ P. Int. J. Quantum Chem. 157:2001;168.
21. André J.M., Gouverneur L., Leroy G. Int. J. Quantum Chem. 1:1967;427 André J.M., Gouverneur L., Leroy G. Int. J. Quantum Chem. 1:1967;451.
22. André J.M., Gouverneur L., Leroy G. Int. J. Quantum Chem. 1:1967;427 André J.M., Gouverneur L., Leroy G. Int. J. Quantum Chem. 1:1967;451.
23. Del Re G., Ladik J., Biczó G. Phys. Rev. 155:1967;997.
24. Kvasnička V., Pospíchal J. Intell. Lab. Syst. 39:1997;161.
25. Press W.H., Teukolsky S.A., Vetterling W.T., Flammery B.B. Numerical Recipes in FORTRAN. 1992;Cambridge University Press, Cambridge UK.
26. Veryazov A., Leko A.V., Evarestov R.A. Phys. Solid State. 41:1999;1286.
27. Huzinaga S., Arnau C. Phys. Rev. 54:1971;1948.
28. Bradley C.J., Cracknell A.P. The Mathematical Theory of Symmetry in Solids. 1972;Claredon Press, Oxford.
29. Bulusheva L.G., Kasyanov S.L., Okotrub A.V. Phys. Low-Dimens. Struct. 12:1998;189.
30. Kurmaev E.Z., Moewes A., Ederer D.L., Ishii H.L., Seki K., Yanagihara M., Okino F., Touhara H. Phys. Lett. A. 288:2001;340.
31. von Barth U., Grossmann G. Phys. Rev. B. 25:1982;5150.