@article{Boyukata200791,
title = {An investigation of hydrogen bonded neutral \{B4Hn\} (n = 1–11) and anionic clusters: Density functional study },
journal = {Journal of Molecular Structure: \{THEOCHEM\} },
volume = {805},
number = {1–3},
pages = {91 - 100},
year = {2007},
note = {},
issn = {0166-1280},
doi = {http://dx.doi.org/10.1016/j.theochem.2006.10.015},
url = {http://www.sciencedirect.com/science/article/pii/S0166128006006968},
author = {Mustafa Böyükata and Cem Özdoğan and Ziya B. Güvenç},
keywords = {Boron},
keywords = {Hydrogen storage},
keywords = {Boron hydrides},
keywords = {Density functional calculations},
keywords = {Cluster compounds },
abstract = {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 B4, 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 B 4 H 11 ( - 1 ) cluster is examined. }
}