Ab initio search for global minimum structures of neutral and anionic hydrogenated Li-5 clusters
Yükleniyor...
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The structure and some electronic properties of neutral and anionic Li5Hn (n = 0-6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, first few isomers with the lowest energy have been recalculated by the B3LYP/6-311G++(2d,2p) and CCSD(T)/6-311G++(2d, 2p) level of theory. The method used in this study has been compared with the previously reported ab initio calculations, and its reliability has been confirmed. The anionic Li5Hn (n = 0-6) clusters are reported in this study for the first time. Our results show that in general, stability increases with increasing number of hydrogen atoms. The fragmentation energies of hydrogenated Li-5 clusters are easier to fragmentation the two hydrogen atoms than one hydrogen atom in hydrogenated clusters, and it is too high for the reversible hydrogen storage systems. (C) 2013 Elsevier B.V. All rights reserved.
Açıklama
ATIS, Murat/0000-0003-4429-6897; Muz, Iskender/0000-0002-6882-5119
Anahtar Kelimeler
Stochastic search, Lithium hydride, Hydrogen storage, Structural properties, Fragmentation
Kaynak
Chemical Physics
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
418
Sayı
Künye
closedAccess
