Search for the Global Minimum Structures of AlB3H2n (n=0-6) Clusters
Yükleniyor...
Tarih
2015
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-Blackwell
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The global minimum structures of AlB3H2n (n=0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6-311++G(**) basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H-2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n=0-6) clusters are performed using the adaptive natural density partitioning method. (c) 2014 Wiley Periodicals, Inc.
Açıklama
Muz, Iskender/0000-0002-6882-5119; ATIS, Murat/0000-0003-4429-6897
Anahtar Kelimeler
stochastic search, Al doped B-3 clusters, H-2 fragmentation, AdNDP
Kaynak
Journal Of Computational Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
36
Sayı
6
Künye
closedAccess
