二聚锰吸氢的密度泛函理论研究  

Density functional theory study on hydrogen absorption of dimerized manganese

作　　者：任桂明 REN Gui-Ming(Department of Basics,Officers College of PAP,Chengdu 610213,China)

机构地区：[1]武警警官学院基础部,成都610213

出　　处：《四川大学学报(自然科学版)》2025年第2期472-479,共8页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(52371242);四川省科技厅项目(2023YFSY0021,2023YFQ0107)。

摘　　要：本文基于B3LYP-D3(BJ)方法,对所有原子均采用四分裂基组aug-cc-PVQZ,计算得到一系列Mn_(2)H_(x)(x=1~6)团簇分子较低能量稳定构型.对最低能量稳定构型的平均原子化能、第一垂直电离能、电子亲和能以及前线分子轨道进行分析,并运用Multiwfn软件包进行光电子能谱(PES)分析.研究发现,Mn_(2)H_(x)(x=1~6)团簇分子最低能量稳定构型中的2个Mn原子能与1~5个H原子结合,对于多出的H原子将以H_(2)分子的形式被Mn_(2)团簇物理吸附.In this study,we systematically investigated the structural and electronic properties of Mn_(2)H_(x)(x=1~6)clusters using density functional theory(DFT)with the B3LYP-D3(BJ)functional.All calculations employed the augmented correlation-consistent polarized valence quadruple-zeta basis set(aug-cc-pVQZ)for all atoms,yielding a series of low-energy stable configurations.The average atomization energy,the first vertical ionization energy and electron affinity,the frontier molecular orbitals,and the contribution of Mn atoms to the total magnetic moment of the lowest-energy stable configuration were analyzed,and photoelectron spectroscopy(PES)was performed using the Multiwfn software.It was found that two Mn atoms in the lowest energy stable configuration of Mn_(2)H_(x)(x=1~6)cluster molecules can combine with 1~5 H atoms,and the extra H atoms will be physisorbed in form of H_(2) molecules on Mn_(2) cluster.

关 键 词：Mn_(2)H_(x)(x=1~6)团簇分子 B3LYP-D3(BJ)方法 光电子能谱 

分 类 号：O561.2[理学—原子与分子物理]