Boyukata, M.Özdoğan, CemOzdogan, C.Guvenc, Z. B.Ortak Dersler Bölümü2016-04-272016-04-272008Böüyükata, 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/10.1088/0031-8949/77/02/0256020031-89491402-4896https://doi.org/10.1088/0031-8949/77/02/025602Ozdogan, Cem/0000-0002-9644-0013The 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.eninfo:eu-repo/semantics/closedAccessEffects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexesEffects of Hydrogen Hosting on Cage Structures of Boron Clusters: Density Functional Study of Bmhn (m=5-10 and N ≤ M) ComplexesArticle77210.1088/0031-8949/77/02/0256022-s2.0-38949120473WOS:000254328700018Q2Q2