First principles calculation study of multi-silicon doped fullerenes

Computational Materials Science

Volumn 33, Issue 1-3, 2005, Pages 237-243

  Matsubara, Masahiko ^a,b   Massobrio, Carlo ^a   Parlebas, Jean Claude ^a  

^a INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

^b AALTO UNIVERSITY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

CURRENT DENSITY; DOPING (ADDITIVES); ELECTRON TRANSITIONS; ISOMERS; NANOSTRUCTURED MATERIALS; PROBABILITY DENSITY FUNCTION; SILICON;

DENSITY FUNCTIONAL CALCULATIONS; ELECTRONEGATIVE ELEMENTS; STRUCTURAL STABILITY;

FULLERENES;

EID: 14644399884     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.12.042     Document Type: Conference Paper

References (15)

1. F. Tast Phys. Rev. Lett. 77 1996 3529
2. J.L. Fye, and M.F. Jarrold J. Phys. Chem. A 101 1997 1836
3. W. Branz J. Chem. Phys. 109 1998 3425
4. L. Hultman Phys. Rev. Lett. 87 2001 225503
5. P.A. Marcos J. Chem. Phys. 119 2003 1127
6. M. Pellarin J. Chem. Phys. 110 1999 6927
7. C.-C. Fu, M. Weissmann, M. Machado, and P. Ordejón Phys. Rev. B 63 2001 085411
8. C. Ray Phys. Rev. Lett. 80 1998 5365
9. I.M.L. Billas J. Chem. Phys. 111 1999 6787
10. I.M.L. Billas Eur. Phys. J. D 9 1999 337
11. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
12. We have used the code CPMD: CPMD Version 3.7.1 and 3.7.2, Copyright IBM Corp (1990-2003) and MPI für Festkörperforschung Stuttgart (1997-2001)
13. A.D. Becke Phys. Rev. A 38 1988 3098
14. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
15. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993