Elektronik ve Haberleşme Mühendisliği Bölümü Yayın Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/260

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Publisher: search.filters.publisher.Elsevier Science SaSubject: search.filters.subject.Density Functional Theory

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  • Article
    Citation - WoS: 46
    Citation - Scopus: 47
    Density Functional Study of Albn Clusters for N=1-14
    (Elsevier Science Sa, 2011) Boyukata, Mustafa; Guvenc, Ziya B.; Güven, Ziya B.
    Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various isomers are presented. Total and binding energies of the clusters have been calculated. Their harmonic frequencies, point symmetries, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps have been determined. Results are evaluated by comparing to the previous similar works. (C) 2011 Elsevier B.V. All rights reserved.