Yazar "Muz, Iskender" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim
    Öğe
    Ab initio search for global minimum structures of neutral and anionic hydrogenated Li-5 clusters
    (Elsevier Science Bv, 2013) Muz, Iskender; Atis, Murat; Canko, Osman; Yildirim, Erdem Kamil
    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.
  • Küçük Resim
    Öğe
    Search for the Global Minimum Structures of AlB3H2n (n=0-6) Clusters
    (Wiley-Blackwell, 2015) Muz, Iskender; Canko, Osman; Atis, Murat; Yildirim, Erdem Kamil
    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.