Potassium orbiting in fullerene based K(C60)2 nanosystem

Journal of Molecular Structure

Volumn 887, Issue 1-3, 2008, Pages 249-252

  Sokol M ^a   Gburski, Z ^a   Dendzik, Z ^a  

^a UNIVERSITY OF SILESIA   (Poland)

Author keywords

Ab initio MD simulation; Alkali doped fullerene; Dipole moment; K(C60)2; Potassium fullerene nanosystem

Indexed keywords

FULLERENES; MOLECULAR DYNAMICS; POTASSIUM; QUANTUM CHEMISTRY;

AB INITIO MD SIMULATION; ALKALI DOPED FULLERENE; DIPOLE MOMENT; K(C60)2; POTASSIUM-FULLERENE NANOSYSTEM;

DYNAMICS;

EID: 51249119412     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.02.047     Document Type: Article

References (22)

1. Haddon R.C., et al. Nature (London) 350 (1991) 320
2. Murphy D.W., et al. J. Phys. Chem. Solids 53 (1992) 1321
3. Wehrli S., Koch E., and Sigrist M. Phys. Rev. B 68 (2003) 115412
4. Verberck B., Popov V.N., Nikolaev A.V., and Lamoen D. J. Chem. Phys. 121 (2004) 321
5. Nikolaev A.V., and Michel K.H. J. Chem. Phys. 122 (2005) 64310
6. Dawid A., and Gburski Z. Phys. Rev. A 56 (1997) 3294
7. Dawid A., and Gburski Z. J. Mol. Struct. 410 (1997) 507
8. Dawid A., and Gburski Z. J. Mol. Struct. 704 (2004) 287
9. Rayane D., et al. Phys. Rev. Lett. 84 (2000) 1962
10. Car R., and Parrinello M. Phys. Rev. Lett. 55 (1985) 2471
11. Hohenbergand P., and Kohn W. Phys. Rev. 136 (1964) 864
12. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
13. Becke A.D. Phys. Rev. A 38 (1988) 3098
14. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
15. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
16. Ordejón P., Artacho E., and Soler J.M. Phys. Rev. B (Rapid Commun.) 53 (1996) R10441
17. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., and Sánchez-Portal D. J. Phys. Condens. Matter 14 (2002) 2745
18. Kleinman L., and Bylander D.M. Phys. Rev. Lett. 48 (1982) 1425
19. Louie S.G., Froyen S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
20. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
21. Liwei L., Bedrov D., and Smith G.D. Phys. Rev. E. 71 (2005) 011502
22. Nasibulin A.G., Pikhitsa P.V., Jiang H., Brown D.P., Krasheninnikov A.V., Anisimov A.S., Queipo P., Moisala A., Gonzalez D., Lientschnig G., Hassanien A., Shandakov S.D., Lolli G., Resasco D.E., Choi M., Tománek D., and Kauppinen E.I. Nat. Nanotechnol. 2 (2006) 156