Metal atom endohedrally doped C20 cage structure: (X@C 20; X = Ni, Fe, Co)

International Journal of Modern Physics C

Volumn 16, Issue 10, 2005, Pages 1553-1560

  Erkoç, Şakir ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Density functional theory method; Doped c20; Endofullerene; Molecular mechanics method; Semi empirical PM3 method

Indexed keywords

EID: 27744556256     PISSN: 01291831     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0129183105008138     Document Type: Article

References (18)

1. M. S. Dresselhaus, G. Dresselhaus and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes (Academic Press, San Diego, 1996), pp. 132, 133.
2. Y. Chai, T. Guo, C. M. Jin, R. E. Haufler, L. P. F. Chibante, J. Fure, L. H. Wang, J. M. Alford and R. E. Smalley, J. Phys. Chem. 95, 7564 (1991).
3. R. D. Johnson, D. S. Bethune and C. S. Yannoni, Account. Chem. Res. 25, 169 (1992).
4. J. R. Heath, S. C. O'Brien, Q. Zhang, Y. Liu, R. F. Curl, H. W. Kroto, F. K. Tittel and R. E. Smalley, J. Am. Chem. Soc. 107, 7779 (1985).
5. Ş. Erkoç and L. Turker, J. Mol. Struc. (THEOCHEM) 640, 57 (2003).
6. L. Turker and Ş. Erkoç, J. Mol. Struc. (THEOCHEM) 638, 37 (2003).
7. U. Burkert and N. L. Allinger, Molecular Mechanics (ACS Monograph 177, 1982).
8. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977).
9. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
10. W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965).
11. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford Univ. Press, 1989).
12. W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
13. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
14. S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).
15. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
16. C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951).
17. Hyperchem, Inc., Gainesville, FL, USA.
18. P. Fletcher, Practical Methods of Optimization (Wiley, New York, 1990).