Bilgisayar Mühendisliği Bölümü Yayın Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/253

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Author: search.filters.author.Ozdogan, C.Publisher: search.filters.publisher.Iop Publishing Ltd

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  • Article
    Citation - WoS: 8
    Citation - Scopus: 9
    Effects of Hydrogen Hosting on Cage Structures of Boron Clusters: Density Functional Study of Bmhn (m=5-10 and N ≤ M) Complexes
    (Iop Publishing Ltd, 2008) Ozdogan, C.; Guvenc, Z. B.; Boyukata, M.; Özdoan, C.
    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 BmHn(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 B5Hn, B7Hn, and B9Hn major structural changes are observed.