B_mN_n和B_mN_n~-团簇结构及其光电子能谱的研究

广东工业大学学报 ›› 2007, Vol. 24 ›› Issue (1): 9-13.

B_mN_n和B_mN_n~-团簇结构及其光电子能谱的研究

广东工业大学物理与光电工程学院；赣南师范学院物理与电子信息工程学院广东广州510006；广东广州510006；江西赣州431000；

出版日期:2007-02-01 发布日期:2007-02-01
基金资助:
国家自然科学基金资助项目(20171014,20471018)

Study on Structure and Photoelectron Spectroscopy of B_mN_n and B_mN_n~-(m+n≤5) Clusters

(1.Faculty of Physics & Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510090,China;2.Dept.of Physics and Electronic Information Science,Gannan Teachers College,Gangzhou 431000,China)

Online:2007-02-01 Published:2007-02-01

摘要/Abstract

摘要： 采用密度泛函理论(DFT)的B3LYP方法,在6-31G(d)水平上对BmNn(m+n≤5)团簇及其阴离子的几何构型、电子结构和振动光谱等性质进行了理论研究.并在相同水平下计算了BmNn-(m+n≤5)的垂直电离能和BmNn(m+n≤5)的绝热电子亲和势.结果表明:BmNn(m+n≤5)团簇的基态构型中,BN、B2N、B3N、B2N3和B3N2为线形结构,其余均为平面结构;BmNn-(m+n≤5)团簇的基态构型中,BN3-、B2N3-、BN4-和B4N-为平面结构,其余均为线形结构.

关键词: BmNn和BmNn-团簇；密度泛函理论；光电子能谱；

Abstract: The geometries,electronic states and vibrational frequencies of BmNn(m+n≤5) neutral and anionic clusters have been investigated by using B3LYP method of the density functionnal theory(DFT) at the level of 6-31G(d).Moreover,the vertrical detachment of BmN-n(m+n≤5) and the adiabatic electron affinities of BmNn(m+n≤5) are discussed at the same level.The results show that the ground state structure of BmNn(m+n≤5) clusters are planar except BN、B2N、B3N、B2N3 and B3N2 clusters due to linetype.For BmN-n(...

Key words: BmNn and BmN-n clusters； density functionnaltheory； photoeletron spectroscopy；

林家勇；胡义华；陈仁；陈雪花；武华； . B_mN_n和B_mN_n~-团簇结构及其光电子能谱的研究[J]. 广东工业大学学报, 2007, 24(1): 9-13.

LIN Jia-yong1,HU Yi-hua1,CHEN Ren1,CHEN Xue-hua1,WU Hua2. Study on Structure and Photoelectron Spectroscopy of B_mN_n and B_mN_n~-(m+n≤5) Clusters[J]. Journal of Guangdong University of Technology, 2007, 24(1): 9-13.

参考文献

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