物理学报Issue(23)：1-8,8.DOI:10.7498/aps.63.233102
Ti2Bn（n=1-10）团簇的结构与稳定性：基于从头算的研究∗
Structure and stability of Ti2Bn (n=1-10) clusters:an ab initio investigation
摘要
Abstract
Structures and stabilities of Ti2Bn (n = 1–10) clusters have been systematically investigated by using the densityfunctional 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.关键词
Ti2Bn团簇/稳定性/从头计算/电子结构Key words
Ti2 Bn cluster/stability/ab initio calculation/electronic structure引用本文复制引用
王转玉,康伟丽,贾建峰,武海顺..Ti2Bn（n=1-10）团簇的结构与稳定性：基于从头算的研究∗[J].物理学报,2014,(23):1-8,8.基金项目
国家自然科学基金(批准号:21031003)、国家自然科学基金青年科学基金(批准号:21103101)、教育部新世纪优秀人才支持计划(批准号：NCET-12-1035)和教育部科学技术研究重大项目基金(批准号:212022)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant No.21031003), the Young Scientists Fund of the National Natural Science Foundation of China (Grant No.21103101), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-1035), and the Foundation for Key Program of Ministry of Education, China (Grant No.212022) （批准号:21031003）
