Theoretical study of structural and electronic properties of H-silsesquioxanes

Journal of Physical Chemistry B

Volumn 102, Issue 44, 1998, Pages 8704-8711

  Xiang, Kai Hua ^a   Pandey, Ravindra ^a   Pernisz, Udo C ^b   Freeman, Clive ^c  

^a MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^b DOW CORNING CORPORATION   (United States)

^c ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001498527     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981840r     Document Type: Article

References (27)

1. Calzaferri, G. Tailor-made silicon oxygen compounds: from molecules to materials; Corriu, R., Jutzi, P., Eds.; Braunschweig: Wiesbaden, Germany, 1996.
2. Frye, C. L.; Collins, W. T. J. Am. Chem. Soc. 1990, 92, 5586.
3. Agaskar, P. A.; Klemperer, W. G. Inorg. Chim. Acta 1995, 229, 335.
4. Agaskar, P. A.; Day, V. W.; Klemperer, W. G. J. Am. Chem. Soc. 1987, 109, 5554.
5. Marcolli, C.; Laine, P.; Buhler, R.; Calzaferri, G.; Tompkinson, J. J. Phys. Chem. B 1997, 101, 1171.
6. Bornhauser, P.; Calzaferri, G. J. Phys. Chem. 1996, 100, 2035.
7. Bartsch, M.; Bornhauser, P.; Calzaferri, G.; Imbof, R. J. Phys. Chem. 1994, 98, 2817.
8. Chandra, G. Mater. Res. Soc. Symp. Proc. 1991, 203, 97.
9. Pernisz, U. C. Proc. Electroceramics 1994, 4, 823.
10. Larson, K. Ark. Kemi 1960, 16, 215.
11. Burgy, H.; Calzaferri, G. J. Chromatogr. 1990, 507, 481.
12. auf der Heyde, T. P. E.; Burgi, H.-B.; Burgy, H.; Tornroos, K. W. Chimia 1991, 45, 38.
13. Tornroos, K. W. Acta Crystallogr. 1994, C50, 1646.
14. Tornroos, K. W.; Burgi, H.-B.; Calzaferri, G.; Burgy, H. Acta Crystallogr. 1995, B51, 155.
15. DMol User Guide, version 2.3.6; Molecular Simulations Inc.: San Diego, CA, 1996.
16. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
17. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
18. Rosen, A.; Ellis, D. E.; Adachi, H.; Averill, F. W. J. Chem. Phys. 1976, 65, 3629.
19. Delley, B. J. Chem. Phys. 1990, 92, 508.
20. Veliah, S.; Pandey, R.; Newsam, J.; Vessal, B. Chem. Phys. Lett. 1995, 235, 53.
21. Veliah, S.; Xiang, K.; Pandey, R.; Recio, J. M.; Newsam, J. J. Phys. Chem. 1998, 102, 1126.
22. Pasquarello, A.; Hybertsen, M. S.; Car, R. Phys. Rev. B 1996, 54, R2339.
23. Earley, C. J. Phys. Chem Soc. 1994, 98, 8693.
24. Hill, J.-R.; Sauer, J. J. Phys. Chem. 1994, 98, 1238.
25. Oberhammer, H.; Zeil, W.; Fogarasi, G. J. Mol. Struct. 1973, 18, 309.
26. DiStefano, T. H.; Eastman, D. E. Solid State Commun. 1971, 9, 2259.
27. Calzaferri, G.; Hoffman, R. J. Chem. Soc., Dalton Trans. 1991, 917.