Open AccessStructure and stability of Ti2Bn (n=1-10) clusters: an ab initio investigation
Author(s) -
Wang Zhuan-Yu,
Kang Wei-Li,
Jianfeng Jia,
Haizhen Wu
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.233102
Subject(s) - cluster (spacecraft) , ab initio , bipyramid , dissociation (chemistry) , materials science , ionization , atomic physics , density functional theory , ionization energy , ground state , ab initio quantum chemistry methods , molecular physics , crystallography , computational chemistry , physics , crystal structure , chemistry , molecule , ion , computer science , programming language , quantum mechanics
Structures and stabilities of Ti2Bn (n=1-10) clusters have been systematically investigated by using the density-functional theory B3LYP method and ab initio CCSD(T) method. It is found that the ground state structures of the Bn clusters are substantially modified by doping two Ti atoms. Ti2Bn clusters have very clear growth patterns, namely to form bipyramid. All the most stable Ti2Bn can be visualized as bipyramids with the two Ti atoms located at the two apexes. Ti2B6, Ti2B7 and Ti2B8 are confirmed to be the magic number clusters based on the analysis of the second-order difference of energies. The dissociation energies, vertical ionization potentials and vertical electron affinities of Ti2Bn isomers are discussed. Ti2B6 cluster is found to be stable both kinetically and thermodynamically.