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Volumn 111, Issue 15, 1999, Pages 6787-6796

First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2

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Indexed keywords


EID: 0000209660     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480018     Document Type: Article
Times cited : (98)

References (86)
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    • note
    • We have used the code CPMD, version 3.0f, developed by J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, M. Tuckerman, at MPI für Festkörperforschung and IBM Zurich Research Laboratory (1990-1997). The Wannier Functions calculation was implemented by P. L. Silvestrelli.
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    • The BLYP approximation for the gradient corrections of the exchange and correlation energy has been demonstrated to give reliable results in the case of hydrocarbons, while other GGAs, although extensively tested on sample molecules, are not equally well assessed for large systems like the ones presented in our work [see, e.g., B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993); L. A. Curtiss et al., ibid. 106, 1063 (1997); M. Ernzerhof and G. E. Scuseria, ibid. 110, 5029 (1999)].
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    • The BLYP approximation for the gradient corrections of the exchange and correlation energy has been demonstrated to give reliable results in the case of hydrocarbons, while other GGAs, although extensively tested on sample molecules, are not equally well assessed for large systems like the ones presented in our work [see, e.g., B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993); L. A. Curtiss et al., ibid. 106, 1063 (1997); M. Ernzerhof and G. E. Scuseria, ibid. 110, 5029 (1999)].
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    • The BLYP approximation for the gradient corrections of the exchange and correlation energy has been demonstrated to give reliable results in the case of hydrocarbons, while other GGAs, although extensively tested on sample molecules, are not equally well assessed for large systems like the ones presented in our work [see, e.g., B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993); L. A. Curtiss et al., ibid. 106, 1063 (1997); M. Ernzerhof and G. E. Scuseria, ibid. 110, 5029 (1999)].
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    • Ernzerhof, M.1    Scuseria, G.E.2
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    • note
    • 60 molecule, both concept will be used indifferently, while for doped fullerenes, the Si-C bonds will be specified by means of the geometrical definition.
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    • edited by K.-H. Hellwege and A. M. Hellwege, Landolt Börstein vol. New Series II/15 Springer-Verlag, Berlin-Heidelberg
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.