Density functional study of endohedral complexes M@C60 (M=Li, Na, K, Be, Mg, Ca, La, B, Al): Electronic properties, ionization potentials, and electron affinities

Journal of Chemical Physics

Volumn 108, Issue 9, 1998, Pages 3498-3503

  Brocławik, Ewa ^a   Eilmes, Andrzej ^b  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040549127     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475783     Document Type: Article

References (30)

1. K. Pichler, R. H. Friend, W. J. Romanow, Jr., H. Mertwoy, and J. E. Fischer, Synth. Met. 51, 257 (1992).
2. S. Jeglinski, Z. V. Vardeny, D. Moses, V. I. Srdanov, and F. Wudl, Synth. Met. 49/50, 557 (1992).
3. P. Petelenz, M. Slawik, and B. Pac. Synth. Met. 64, 335 (1994).
4. T. Tsubo and K. Nava, Solid State Commun. 91, 907 (1994).
5. K. Harigaya and S. Abe, Mol. Cryst. Liq. Cryst. Sci. Technol., Sect. A 256, 825 (1994).
6. A. Eilmes, R. W. Munn, B. Pac, and P. Petelenz, Chem. Phys. 214, 341 (1997).
7. P. Petelenz and A. Eilmes, Chem. Phys. 155, 247 (1991).
8. I. V. Brovchenko, A. Eilmes, and P. Petelenz, J. Chem. Phys. 98, 3737 (1993).
9. I. V. Brovchenko, A. Eilmes, and P. Petelenz, J. Chem. Phys. 102, 3099 (1995).
10. A. Eilmes and P. Petelenz, Chem. Phys. Lett. 182, 343 (1991).
11. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
12. 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).
13. F. D. Weiss, J. L. Elkind, S. C. O'Brien, R. F. Curl, and R. E. Smalley, J. Am. Chem. Soc. 110, 4464 (1988).
14. L. S. Wang, J. M. Alford, Y. Chai, M. Diener, J. Zhang, S. M. McClure, T. Guo, G. E. Scuseria, and R. E. Smalley, Chem. Phys. Lett. 207, 354 (1993).
15. R. Tegelman, N. Krawez, S.-H. Lin, I. V. Hertel, and E. E. Campbell, Nature (London) 382, 407 (1996).
16. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
17. S. H. Vosco, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1990).
18. Dmol, Insighall release 95.0, Biosym/MSI, San Diego, 1995.
19. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
20. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
21. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
22. B. I. Dunlap, J. L. Ballester, and P. P. Schmidt, J. Phys. Chem. 96, 9781 (1992).
23. S. Nagase, K. Kobayashi, T. Kato, and Y. Achiba, Chem. Phys. Lett. 201, 475 (1993).
24. A. H. H. Chang, W. C. Ermler, and R. M. Pitzer, J. Chem. Phys. 94, 5004 (1991).
25. S. Saito and A. Oshiyama, Solid State Commun. 83, 107 (1992).
26. S. Nagase and K. Kobayashi, Chem. Phys. Lett. 214, 57 (1993).
27. S. Nagase and K. Kobayashi, J. Chem. Soc. Chem. Commun. 16, 1837 (1994).
28. T. Guo, R. E. Smalley, and G. E. Scuseria, J. Chem. Phys. 99, 352 (1993).
29. J. de Vries, H. Steger, B. Kamke, C. Menzel, B. Weisser, W. Kamke, and I. V. Hertel, Chem. Phys. Lett. 188, 159 (1992).
30. L.-S. Wang, J. Conceicao, C. Jin, and R. E. Smalley, Chem. Phys. Lett. 182, 5 (1991).