Comparative study of density functional theory and conventional ab initia methods: Electronic structure of Si2C cluster

Proceedings of the Indian Academy of Sciences: Chemical Sciences

Volumn 110, Issue 2, 1998, Pages 127-132

  Subramanian, V ^a   Venkatesh, K ^a   Sivanesan, D ^a   Ramasami, T ^a  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

Author keywords

Ab initia calculations; Density functional theory; Si2c cluster

Indexed keywords

COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE;

DENSITY FUNCTIONAL THEORY (DFT); SILICON CARBIDE;

SILICON COMPOUNDS;

EID: 0032047141     PISSN: 02534134     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (32)

1. Verhaeger G, Stafford F E and Drowart J Jr 1964 J. Chem. Phys. 40 1622
2. Kafafi Z H, Hauge R H, Fredin L and Margrave J L 1983 J. Chem. Phys. 87 797
3. Michalopoulos D L, Geusic M E, Langeridge-Smith P R R and Smalley R E 1984 J. Chem. Phys. 80 3356
4. Diercksen G H F, Grüner N E, Oddershede J and Sabin J R 1985 Chem. Phys. ktt. 29 117
5. Fitgerald G, Cole S J and Bartlett R J 1986 J. Chem. Phys. 85 1701
6. Ragahavachari K 1986 J. Chem. Phys. 84 5672
7. Sabin J R, Oddershede R J, Diercksen G H F and Grüner N E 1986 J. Chem. Phys. 84 354
8. Brown W L, Freeman R R, Raghavachari K and Schluter M 1987 Science 235 860
9. Cheshnovsky O, Yang S H, Pettiette C L, Craycraft M J, Liu Y and Smalley R E 1987 Chem. Phys. Lett. 138119
10. Jarrold M F 1991 Science 252 1085
11. Jarrold M F and Honea E C 1991 J. Phys. Chem. 95 9181
12. Raghavachari K and Rohlfmg C M 1991 J. Chem. Phys. 94 3670
13. Rohlfing C M and Raghavachari K 1992 J. Chem. Phys. 96 2114
14. Honea E C, Ogura A, Murray C A, Raghavachari A, Sprenger W O, Jarrold M F and Brown W L 1993 Nature (landon) 336 42
15. Kitsopoulos T N, Chick C J, Weaver A and Neumark D M 1993 J. Chem. Phys. 99 7809
16. Von Niessen W and Zakrzewski G 1993 J. Chem. Phys. 98 1271
17. Behrens R G and Rinehart G H 1979 Natl. Bur. Stand. (US) Spl. Publ. No. 561-1,125
18. Grev R S and Schaefer H F III 1985 J. Chem. Phys. 82 4126
19. Presilla-Marquez J D and Graham W R M 1991 J. Chem. Phys. 95 5612
20. Bolton E E, Deleevw B J, Fowler J E, Grev R S and Schaefer H F III 1992 J. Chem. Phys. 97 5586
21. Kishi R, Gomei M, Nakajima A, Iwata A S and Koya K J 1996 J. Chem. Phys. 104 8593
22. Slater J C 1974 Quantum theory of molecules and solids The self-consistent field for molecules and solids (New York: Tata McGraw-Hill) vol. 4
23. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
24. Lee C, Yang W and Parr R G 1988 Phys. Rev. B37 785
25. Becke A D 1993 J. Chem. Phys. 98 5648
26. Perdew J P 1986 Phys. Rev. B33 8822
27. Perdew J P and Wang Y 1992 Phys. Rev. B45 1324
28. Foresman J B and Frisch A E 1993 Exploring chemistry with electronic structure methods (Gaussian Inc. Pittsburg, USA)
29. Frisch M J, Trucks G W, Schlegel H B, Gill P M W, Johnson B G, Robb M A, Cheesemen J R, Keith T, Petersson G A, Montgomery J A, Raghavachari K, Al-Laham M A, Zakrzewski V G, Ortiz J V, Foresman J B, Cioslowski J, Stefanov B B, Nanayakkara A, Challacombe M, Peng C Y, Ayala P Y, Chen W, Wong M W, Andres J L, Replogle E S, Gomperts R, Martin R L, Fox D J, Binkley J S, Defrees D J, Baker J, Stewart J P, Head-Gordon M, Gonzalez C and Pople J A 1995 Gaussian 94W(Revision D.3) (Gaussian Inc., Pittsburg, USA)
30. Rittby C M L 1991 Chem. Phys. 95 5609
31. Karpfen A J 1996 J. Phys. Chem. 100 13474
32. El-Azhary A and Suter H U 1996 J. Phys. Chem. 100 15056