Ti2Bn（n=1-10）团簇的结构与稳定性：基于从头算的研究∗OA北大核心CSCDCSTPCD
Structure and stability of Ti2Bn (n=1-10) clusters:an ab initio investigation
采用密度泛函理论中的B3LYP 方法, 结合从头算的CCSD(T) 方法对Ti2Bn(n = 1—10) 团簇的稳定性和电子性质进行了研究. 发现两个Ti 原子的掺杂导致Bn 团簇结构发生了根本性变化. 随着n 的增大, Ti2Bn 团簇结构生长非常规律. 所有的最稳定结构都可看成双锥结构, 并且两个Ti 原子处在双锥结构的锥顶. 根据二阶差分能量分析, 得出Ti2Bn(n = 1—10) 团簇的幻数是6, 7 和8. 进一步分析了团簇的Ti 原…查看全部>>
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…查看全部>>
王转玉;康伟丽;贾建峰;武海顺
山西师范大学化学与材料科学学院，临汾 041004山西师范大学化学与材料科学学院，临汾 041004山西师范大学化学与材料科学学院，临汾 041004山西师范大学化学与材料科学学院，临汾 041004
Ti2Bn团簇稳定性从头计算电子结构
Ti2 Bn clusterstabilityab initio calculationelectronic structure
《物理学报》 2014 (23)
硼掺杂和金属修饰碳材料及其形成的复合材料储氢研究
1-8,8
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)
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