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Volumn 106, Issue 11, 1997, Pages 4566-4574

Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO

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EID: 0000070173     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473498     Document Type: Article
Times cited : (125)

References (50)
  • 15
    • 0018051058 scopus 로고
    • H. Kudo, C.H. Wu, and H. R. Ihle, J. Nucl. Mater. 78, 380 (1978); C. H. Wu, H. Kudo, and H. R. Ihle, J. Chem. Phys. 70, 1815 (1979).
    • (1978) J. Nucl. Mater. , vol.78 , pp. 380
    • Kudo, H.1    Wu, C.H.2    Ihle, H.R.3
  • 16
    • 36749113998 scopus 로고
    • H. Kudo, C.H. Wu, and H. R. Ihle, J. Nucl. Mater. 78, 380 (1978); C. H. Wu, H. Kudo, and H. R. Ihle, J. Chem. Phys. 70, 1815 (1979).
    • (1979) J. Chem. Phys. , vol.70 , pp. 1815
    • Wu, C.H.1    Kudo, H.2    Ihle, H.R.3
  • 22
    • 4143082924 scopus 로고    scopus 로고
    • DGauss program from the UniChem package of Cray Research, Inc. The calculations used a triple zeta Gaussian orbital basis with polarization functions (TZ94+p) and the TZ94 auxiliary basis. 19 CPMD version 3.0 written by J. Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1996
    • DGauss program from the UniChem package of Cray Research, Inc. The calculations used a triple zeta Gaussian orbital basis with polarization functions (TZ94+p) and the TZ94 auxiliary basis. 19 CPMD version 3.0 written by J. Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart, 1996.
  • 24
    • 0000216001 scopus 로고
    • We use the parameterization of the exchange-correlation energy of the homogeneous electron gas given by S. H. Vosko, L. Wilk, and M. Nusair, Can. J Phys. 58, 1200 (1980).
    • (1980) Can. J Phys. , vol.58 , pp. 1200
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 25
    • 4243553426 scopus 로고
    • The gradient-corrected functional used the modification to the exchange energy of A. D. Becke, Phys. Rev. A 38, 3098 (1988) and the modified correlation energy functional of J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 26
    • 5944261746 scopus 로고
    • The gradient-corrected functional used the modification to the exchange energy of A. D. Becke, Phys. Rev. A 38, 3098 (1988) and the modified correlation energy functional of J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 27
    • 4143117006 scopus 로고    scopus 로고
    • Contact R. O. Jones (internet: r.jones@kfa-juelich.de)
    • Contact R. O. Jones (internet: r.jones@kfa-juelich.de).
  • 32
    • 15944383182 scopus 로고
    • R. S. Berry, J. Chem. Phys. 32, 933 (1960). This process is referred to as "Berry pseudorotation." For a discussion and further references, see I. Ugi, J. Dugundij, R. Kopp, and D. Marquarding, Perspectives in Theoretical Chemistry (Springer, Berlin Heidelberg, 1984).
    • (1960) J. Chem. Phys. , vol.32 , pp. 933
    • Berry, R.S.1
  • 33
  • 43
    • 0002169056 scopus 로고
    • edited by P. O. Löwdin and B. Pullman Reidel, Dordrecht
    • P. v.R. Schleyer, in New Horizons in Quantum Chemistry, edited by P. O. Löwdin and B. Pullman (Reidel, Dordrecht, 1983), p. 95.
    • (1983) New Horizons in Quantum Chemistry , pp. 95
    • Schleyer, P.V.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.