An investigation of hydrogen bonded neutral B4Hn (n=1–11) and anionic clusters: Density functional study

Autor:	Mustafa Böyükata, Ziya B. Güvenç, Cem Özdoğan
Rok vydání:	2007
Předmět:	Hydrogen Chemistry Binding energy chemistry.chemical_element Condensed Matter Physics Biochemistry Hydrogen storage Crystallography Structural stability Computational chemistry Cluster (physics) Density functional theory Electron configuration Physical and Theoretical Chemistry Boron
Zdroj:	Journal of Molecular Structure: THEOCHEM. 805:91-100
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2006.10.015
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::477b89218ce681074cfc0a2b07413ce9 https://doi.org/10.1016/j.theochem.2006.10.015 Zobrazit plný text záznamu Full Text from ScienceDirect