Geometric and electronic properties of Sc2C2@C 84

Journal of Physics Condensed Matter

Volumn 18, Issue 31, 2006, Pages 7115-7122

  Wu, Haiping ^a   Deng, Kaiming ^a   Lu, Gongli ^a   Yuan, Yongbo ^a   Yang, Jinlong ^a   Wang, Xin ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CORRELATION METHODS; ELECTRONIC PROPERTIES; ENERGY GAP; FULLERENES; FUNCTION EVALUATION; POLARIZATION;

BECKE EXCHANGE; ENERGY SPLITS; PERDEW-WANG CORRELATION GRADIENTS; POLARIZATION FUNCTIONS;

SCANDIUM COMPOUNDS;

EID: 33746470299     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/18/31/006     Document Type: Article

References (27)

1. Kroto H W et al 1985 Nature 318 162
2. Heath J R et al 1985 J. Am. Chem. Soc. 107 779
3. Liu S and Sun S 2000 J. Organmet. Chem. 599 74
4. Shinohara H 2000 Rep. Prog. Phys. 63 843
5. Takata M et al 1999 Phys. Rev. Lett. 83 2214
6. Stevenson S et al 1999 Nature 401 55
7. Almeida Murphy T et al 1996 Phys. Rev. Lett. 77 1075
8. Knapp C et al 1997 Chem. Phys. Lett. 272 433
9. Mauser H et al 1997 Angew. Chem. Int. Edn Engl. 36 2835
10. Yamamoto K et al 1999 J. Am. Chem. Soc. 121 1591
11. Weiske T et al 1991 Angew. Chem. 103 898
12. Weiske T et al 1991 Angew. Chem. Int. Edn Engl. 30 884
13. Saunders M et al 1996 Science 271 1693
14. Wang C-R et al 2001 Angew. Chem. Int. Edn 40 397
15. Becke A D 1988 J. Chem. Phys. 88 1053
16. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
17. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
18. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
19. Baerends E J, Ellis D E and Ros P 1973 Chem. Phys. 2 41
20. 1996 DMOL v960 Biosym Technologies San Diego, CA
21. Fletcher R 1980 Practical Methods of Optimization vol 1 (New York: Wiley)
22. Fowler P W and Manolopoulos D E 1995 An Atlas of Fullerenes (Oxford: Oxford University Press)
23. Kikuchi K et al 1992 Nature 357 142
24. Sun G and Kertesz M 2001 J. Phys. Chem. A 105 5212-20
25. Wang C Z, Zhang B L and Ho K M 1992 Phys. Rev. Lett. 69 69
26. Takahashi T, Ito A, Inakuma M and Shinohara H 1995 Phys. Rev. B 52 13812
27. Nagase S and Kobayashi K 1994 Chem. Phys. Lett. 231 319