原子能科学技术Issue(11)：1925-1930,6.DOI:10.7538/yzk.2013.47.11.1925
硼氢化物（B2Hn）（n＝1～6）电子特性的动力学研究
Electronic Characteristic Dynamics of Boron Hydride (B2 Hn)(n=1-6)
摘要
Abstract
The possible geometrical structures of boron hydride (B2 Hn )(n=1-6) were optimized based on density functional theory of B3P86 method and the Dunning related consistent base group cc-pVTZ level .The configuration geometric parameter ,electronic structure and vibration frequency of the most stable structure were obtained ,and the total energy ( ET ) , binding energy ( EBT ) , average binding energy ( Eav ) , ionization potential (EIP ) , energy gap (Eg ) , Fermi level (EF ) , hydrogen atom differential adsorption energy (Edif ) and so on were given .The results show that the electronic states in ground state of boron hydride are 1 heavy condition w hen n is even number and they are 2 heavy condition w hen n is odd number ,respectively .In all boron hydrides , there is hydrogen bridge linkage .T hrough analyzing electronic characteristic of the most stable structure ,it is found that the ionization potential and energy gap are maximal values ,the H-B bridge bond key is longer than terminal linkage ,the infrared intensity of the strongest peak is maximal value of B2 H6 in B2 Hn (n=1-6) which explains that B2 H6 is the most stable boron hydride ,and the hydrogen atom differential adsorption energy is the largest and the hydrogen storage performance is the best .关键词
密度泛函理论/硼氢化物/电子特性Key words
density functional theory/boron hydride/electronic characteristic分类
数理科学引用本文复制引用
伍冬兰,曾学锋,谭彬,谢安东..硼氢化物（B2Hn）（n＝1～6）电子特性的动力学研究[J].原子能科学技术,2013,(11):1925-1930,6.基金项目
国家自然科学基金资助项目（11147158，10965002）；江西省自然科学基金资助项目（2010GQW0031）；江西省教育厅科技项目资助 （）
