Muz, IskenderCanko, OsmanAtis, MuratYildirim, Erdem Kamil2020-06-252020-06-252015closedAccess0192-86511096-987Xhttps://doi.org/10.1002/jcc.23812https://hdl.handle.net/20.500.12587/6202Muz, Iskender/0000-0002-6882-5119; ATIS, Murat/0000-0003-4429-6897The 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.eninfo:eu-repo/semantics/closedAccessstochastic searchAl doped B-3 clustersH-2 fragmentationAdNDPSearch for the Global Minimum Structures of AlB3H2n (n=0-6) ClustersArticle36638539110.1002/jcc.238122-s2.0-8492276566825514852Q1WOS:000349613300004Q2