Computer simulation study of low dimensional structures of As-S glasses

AIP Conference Proceedings

Volumn 1148 2, Issue , 2009, Pages 297-300

  Chrissanthopoulos, A ^a   Kyriazis, F ^a,b   Yannopoulos, S N ^b  

^a UNIVERSITY OF PATRAS   (Greece)

^b INSTITUTE OF CHEMICAL ENGINEERING SCIENCES   (Greece)

Author keywords

B3LYP; cagelike units; chalcogenide glasses; elemental sulfur; HF; MP2; Raman frequencies

Indexed keywords

EID: 84887603740     PISSN: 0094243X     EISSN: 15517616     Source Type: Conference Proceeding    
DOI: 10.1063/1.3225299     Document Type: Conference Paper

References (23)

1. For some recent developments in experimental and theoretical advancements see: Photo-induced Metastability in Amorphous Semiconductors, edited by A. V. Kolobov, Berlin: Wiley-VCH, 2003.
2. A. Feltz, Amorphous Inorganic Materials and Glasses, New York: WeinheimA-CH, 1993.
3. D. Th. Kastrissios, G. N. Papatheodorou and S. N. Yannopoulos, Phys. Rev. B 65, 165211 (2002).
4. S. N. Yannopoulos, Phys. Rev. B 68, 064206 (2003).
5. J. C. Phillips, J. Non-Cryst. Solids 34, 153 (1979).
6. M. F. Thorpe, J. Non-Cryst. Solids 57, 355 (1983).
7. X. W. Feng, W. J. Bresser and P. Boolchand, Phys. Rev. Lett. 78, 4422 (1997).
8. A.D. Becke, J. Chem. Phys. 98 5648 (1993).
9. Gaussian 03, Revision B.03, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scaknani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Ti, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Tiu, A. Tiashenko, P. Piskorz, I. Komaromi, R.T. Martin, D.J. Fox, T. Keith, M.A. Al-Taham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.
10. T.H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
11. N. Godbout, D. R. Salahub, J. Andzelm, andE. Wimmer, Can. J. Chem. 70, 560 (1992).
12. M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees and J.A. Pople, J. Chem. Phys. 11, 3654 (1982).
13. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Taboratory which is part of the Pacific Northwest Taboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Taboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RTO 1830.
14. A. G. Kalampounias, K. S. Andrikopoulos and S. N. Yannopoulos, J. Chem. Phys. 118, 8460 (2003).
15. K. S. Andrikopoulos, A. G. Kalampounias, and S. N. Yannopoulos, Phys. Rev. B 72, 014203 (2005).
16. S. J. Retting and J. Trotter,-cfa Crystallogr., Sect C: Cryst Struct. Commun. 43, 2260 (1987).
17. F. Tuinstra,-cra Crystallogr. 20, 341 (1966).
18. R.O. Jones and P. Ballone, J. Chem. Phys. 118, 9257 (2003).
19. e x. Cui and M. Kertesz, J.-ra. Chem. Soc. 111,4216 (1989)].
20. A. Chrissanthopoulos and C. Pouchan, Vihr. Spec. 48, 135 (2008); and references therein.
21. J.P. DeNeufville, S.C. Moss, S.R. Ovshinsky, J. Non-Cryst Solids 13, 191 (1974).
22. M, Hammam and J.J. Santiago, Solid State Comm. 59, 725 (1986).
23. D.G. Georgiev, P. Boolchand, M. Micoulaut, Phys.Rev. B 62, R9268 (2000)