Structure and Energetic of Bn (n = 2–12) Clusters: Electronic Structure Calculations
Yükleniyor...
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of small and neutral B-n (n = 2-12) clusters have been investigated using density functional theory (DFT), B3LYP with 6-311 + + G(d,p) basis set. Linear, planar, convex, quasi-planar, three-dimensional (3D) cage, and open-cage structures have been found. None of the lowest energy structures and their isomers has an inner atom; i.e., all the atoms are positioned at the surface. Within this size range, the planar and quasi-planar (convex) structures have the lowest energies. The first and the second energy differences are used to obtain the most stable sizes. A simple growth path is also discussed with the studied sizes and isomers. The results have been compared with previously available theoretical and experimental works. (C) 2006 Wiley Periodicals, Inc.
Açıklama
ATIS, Murat/0000-0003-4429-6897; Ozdogan, Cem/0000-0002-9644-0013
Anahtar Kelimeler
boron clusters, density functional theory, growth mechanism
Kaynak
International Journal Of Quantum Chemistry
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
107
Sayı
3
Künye
closedAccess
