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Bilgisayar Mühendisliği Bölümü Yayın Koleksiyonu

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Browsing Bilgisayar Mühendisliği Bölümü Yayın Koleksiyonu by Author "120207"

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    Citation Count: Böyükata, M., Özdoğan, C., Güvenç, Z.B. (2007). An investigation of hydrogen bonded neutral B4Hn (n=1-11) and anionic B4H11(-1) clusters: Density functional study. Journal of Molecular Structure-Theochem, 805(1-3), 91-100. http://dx.doi.org/10.1016/j.theochem.2006.10.015
    An investigation of hydrogen bonded neutral B4Hn (n=1-11) and anionic B4H11(-1) clusters: Density functional study
    (Elsevier Science, 2007) Böyükata, Mustafa; Özdoğan, Cem; Güvenç, Ziya B.; 120207
    In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the structural stability of 134, binding energy of the clusters, and also on the boron-hydrogen binding energy are investigated. Attention is also paid to the determination of energetically the most stable geometries of B4Hn (n = 1-11) boron hydrides, and to their isomers. The lower-lying electronic states of the B4Hn structures are investigated. In addition natural electron configurations of the most stable clusters and charge transfer between the atoms in the cluster are also analyzed. Furthermore, the stability of anionic form of B4H11(-1) cluster is examined
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    Citation Count: Böüyükata, M., Özdoğn, C., Güvenç, Z.B. (2008). Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes. Physica Scripta, 77(2). http://dx.doi.org/10.1088/0031-8949/77/02/025602
    Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes
    (IOP Publishing Ltd, 2008) Böyükata, Mustafa; Özdoğan, Cem; Güvenç, Ziya B.; 120207
    The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B(5)-B(10) clusters, and the distortion of the cage configurations of the boranes are assessed. The possible stable structures of B(m)H(n)(m = 5-10 and n <= m) boron hydrides, their binding energies, HOMO-LUMO energy gaps and the total atomic charges of the B(m) in the complexes are determined. For the series of B(5)H(n), B(7)H(n), and B(9)H(n) major structural changes are observed