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Volumn 66, Issue 3, 1998, Pages 299-306

Ab initio approach to the structure and dynamics of metallofullerenes

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LANTHANUM; LITHIUM; PROBABILITY DENSITY FUNCTION;

EID: 0032014687     PISSN: 09478396     EISSN: None     Source Type: Journal    
DOI: 10.1007/s003390050670     Document Type: Article
Times cited : (64)

References (38)
  • 5
    • 0347894237 scopus 로고
    • The MD runs at constant temperature are carried out using the Nosé-Hoover method, see S. Nosé: J. Chem. Phys. 81, 541 (1984) and W.G. Hoover: Phys. Rev. A 31, 1695 (1985)
    • (1984) J. Chem. Phys. , vol.81 , pp. 541
    • Nosé, S.1
  • 6
    • 0001538909 scopus 로고
    • The MD runs at constant temperature are carried out using the Nosé-Hoover method, see S. Nosé: J. Chem. Phys. 81, 541 (1984) and W.G. Hoover: Phys. Rev. A 31, 1695 (1985)
    • (1985) Phys. Rev. A , vol.31 , pp. 1695
    • Hoover, W.G.1
  • 8
    • 4243553426 scopus 로고
    • A. Becke: Phys. Rev. A 38 3098 (1988); C. Lee, W. Yang, R.G. Parr: Phys. Rev. B 36, 785 (1988)
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.1
  • 11
    • 0001496730 scopus 로고
    • For the isolated clusters, we used the method introduced in R.N. Barnett, U. Landman: Phys. Rev. B 48, 2081 (1993)
    • (1993) Phys. Rev. B , vol.48 , pp. 2081
    • Barnett, R.N.1    Landman, U.2
  • 13
    • 0000014958 scopus 로고
    • S. Nagase, K. Kobayashi, T. Kato, Y. Achiba: Chem. Phys. Lett. 201, 475 (1993); 214, 57 (1993)
    • (1993) Chem. Phys. Lett. , vol.214 , pp. 57
  • 24
    • 0002163281 scopus 로고
    • ed. by W.E. Billups, M.A. Ciufolini VCH Publishers, New York
    • S.C. Erwin: In Buckminsterfullerenes, ed. by W.E. Billups, M.A. Ciufolini (VCH Publishers, New York 1993) p. 217
    • (1993) Buckminsterfullerenes , pp. 217
    • Erwin, S.C.1
  • 26
    • 19444370766 scopus 로고    scopus 로고
    • note
    • Structures and energies refer to very recent calculations carried out in the spin-polarized BLYP approximation that are more accurate than the LSD, especially for the binding energies. The reported IR spectra refer to LSD calculations
  • 27
    • 19444385899 scopus 로고    scopus 로고
    • The Chemical Physics of Fullerenes 10 (and 5) Years Later, ed. by W. Andreoni, Kluwer, Dordrecht
    • W. Andreoni, A. Curioni: In The Chemical Physics of Fullerenes 10 (and 5) Years Later, ed. by W. Andreoni, NATO ASI Series E: Applied Sciences, Vol. 316 (Kluwer, Dordrecht 1996) p. 183
    • (1996) NATO ASI Series E: Applied Sciences , vol.316 , pp. 183
    • Andreoni, W.1    Curioni, A.2
  • 28
    • 19444379980 scopus 로고    scopus 로고
    • C. Cepek, M.R. Hunt, A. Goldoni, S. Prato, S. Modesti: In [1], p. 284
    • C. Cepek, M.R. Hunt, A. Goldoni, S. Prato, S. Modesti: In [1], p. 284
  • 33
    • 19444367251 scopus 로고    scopus 로고
    • note
    • In the 82 : 3 structure, the number of pyracylene units of the green, blue, and red type is two, eight, and four, respectively
  • 38
    • 19444373332 scopus 로고    scopus 로고
    • W. Andreoni, A. Curioni: in [2], p. 516
    • W. Andreoni, A. Curioni: in [2], p. 516


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.