Boyukata, MustafaGuvenc, Ziya B.06.01. Bilgisayar Mühendisliği06. Mühendislik Fakültesi01. Çankaya Üniversitesi2020-04-152025-09-182020-04-152025-09-182011Boyukata, Mustafa; Guvenc, Ziya B. "DFT study of Al doped cage B12Hn clusters", International Journal of Hydrogen Energyi, Vol. 36, No. 14, pp. 8392-8402, (2011)0360-31991879-3487https://doi.org/10.1016/j.ijhydene.2011.04.078https://hdl.handle.net/123456789/10534Density 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.eninfo:eu-repo/semantics/closedAccessDensity Functional TheoryBoronHydrogenAluminumNano Size ClustersArticle10.1016/j.ijhydene.2011.04.078