Density functional pseudopotential study of the endohedral complex Li2@C60

Physica B: Condensed Matter

Volumn 240, Issue 1-2, 1997, Pages 154-166

  Bol, A ^a   Stott, M J ^b   Alonso, J A ^c  

^a UNIVERSITY OF BURGOS   (Spain)

^b QUEEN S UNIVERSITY   (Canada)

^c UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

Dynamical localization; Nonlinearity

Indexed keywords

ATOMS; CARRIER CONCENTRATION; CHARGE TRANSFER; CHEMICAL BONDS; COMPLEXATION; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; LITHIUM; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS;

DENSITY FUNCTIONAL THEORY; ISOMERS; SCHRODINGER EQUATION; SPHERICALLY AVERAGED PSEUDOPOTENTIAL (SAPS) MODEL;

FULLERENES;

EID: 0031233210     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0921-4526(97)00413-4     Document Type: Article

References (39)

1. W.D. Knight, K. Clemenger, W.A. de Heer, W.A. Saunders, M.Y. Chou, M.L. Cohen, Phys. Rev. Lett. 52 (1984) 2141.
2. W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133.
3. W. Ekardt, Phys. Rev. 29 (1994) 1558.
4. C. Baladrón, J.A. Alonso, Physica B 154 (1988) 73.
5. M.Y. Chou, M.L. Cohen, Phys. Lett. A 113 (1986) 420.
6. J.C. Phillips, Chem. Rev. 86 (1986) 619.
7. J.L. Martins, J. Buttet, R. Car, Phys. Rev. B 31 (1985) 1804.
8. P. Ballone, W. Andreoni, R. Car, M. Parrinello, Europhys. Lett. 8 (1989) 73.
9. Ll. Serra, G.B. Bachelet, N. Van Giai, E. Lipparini, Phys. Rev. B 48 (1993) 14708.
10. F. Alasia, Ll. Serra, R.A. Broglia, E. Lipparini, N. Van Giai, Phys. Rev. B 52 (1995) 8488
11. M.P. Iñiguez, M.J. López, J.A. Alonso, J.M. Soler, Z. Phys. D 11 (1989) 163.
12. Y. Saito, M. Watanabe, T. Hagiwara, S. Nishigaki, T. Noda, Jpn. J. Appl. Phys. 27 (1988) 424.
13. M.E. McHenry, M.E. Eberhart, R.C. O'Handley, K.H. Johnson, Phys. Rev. Lett. 56 (1986) 81.
14. M.F. Jarrold, J.E. Bower, J.S. Kraus, J. Chem. Phys. 86 (1987) 3876.
15. D. Glossmann, J.A. Alonso, M.P. Iñiguez, Phys. Rev. B 47 (1993) 4747.
16. A. Rubio, L.C. Balbás, J.A. Alonso, Solid State Commun. 75 (1990) 139.
17. S.A. Blundell, C. Guet, Z. Phys. D 28 (1993) 81.
18. A. Mañanes, J.A. Alonso, U. Lammers, G. Borstel, Phys. Rev. B 44 (1991) 7273.
19. A. Rubio, L.C. Balbás, J.A. Alonso, Phys. Rev. B 45 (1992) 13657.
20. N.W. Ashcroft, Phys. Lett. 23 (1966) 48.
21. M. Manninen, Phys. Rev. B 34 (1986) 6886.
22. D.R. Hamann, M. Schlüler, C. Chiang, Phys. Rev. Lett. 43 (1979) 1494.
23. G.B. Bachelet, D.R. Hamann, M. Schlüter, Phys. Rev. B 26 (1992) 4199.
24. A. Rubio, J.A. Alonso, J.M. López, M.J. Stott, Physica B 183 (1993) 247.
25. S.A. Blundell, C. Guet, Z. Phys. D 33 (1995) 153.
26. M.E. Spina, M. Brack, Z. Phys. D 17 (1990) 225.
27. P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864.
28. N.H. March, S. Lundqvist (Eds.), Theory of the Inhomo-geneous Electron Gas, Plenum, New York, 1983.
29. R.G. Parr, W. Yang (Eds.), Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
30. O. Gunnarson, B.I. Lundqvist, Phys. Rev. B 13 (1976) 4274.
31. W.D. Schöne, W. Ekardt, J.M. Pacheco, Phys. Rev. B 50 (1994) 11079.
32. R. Stumpf, X. Gonze, M. Scheffler, Research Report of the Fritz-Haber Institute, Berlin, 1990.
33. J.A. Alonso, L.C. Balbás, Topics in Current Chemistry, Density Functional Theory III, Ed. R.F. Nalewajski, Springer, Berlin, in press.
34. G. Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules, Van Nostrand Reinhold, New York, 1950.
35. J.M. Hawkins, A. Meyer, T.A. Lewis, S. Loren, F.J. Hollander, Science 252 (1991) 312.
36. N.D. Lang, Solid State Phys. 28 (1973) 225.
37. J.M. Cabrera-Trujillo, J.A. Alonso, M.P. Iniguez, M.J. López, A. Rubio, Phys. Rev. B 53 (1996) 16059.
38. A.S. Hira, A.K. Ray, Phys. Rev. A 54 (1996) 2205.
39. D.A. Varshalovich, A.N. Moskalev, V.K. Khersonskii, Quantum Theory of Angular Momentum, World Scientific, Singapore, 1989.