DFT study of Al doped cage B12Hn clusters

BÖYÜKATA, MUSTAFA; GÜVENÇ, ZİYA

doi:10.1016/j.ijhydene.2011.04.078

DFT study of Al doped cage B12Hn clusters

BÖYÜKATA M., GÜVENÇ Z. B.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, cilt.36, sa.14, ss.8392-8402, 2011 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 36 Sayı: 14
Basım Tarihi: 2011
Doi Numarası: 10.1016/j.ijhydene.2011.04.078
Dergi Adı: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.8392-8402
Yozgat Bozok Üniversitesi Adresli: Evet

Özet

Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been extended to the charged clusters of [B12H12](q), [AlB12H12](q) and [AlB12H13](q) where (q = +/- 1 and +/- 2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B-12 remains stable against to hydrogen adsorptions. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.