密度泛函理论研究MN@H2O(M=Ga,Ge,In,Sn,Sb;N=M,Al)团簇的特性  

Density functional theory study of the geometrical structures of MN@H 2 O(M=Ga,Ge,In,Sn,Sb;N=M,Al)clusters

作　　者：雷嘉乐 史顺平 张金宇 王天科 马磊 闫珉 LEI Jia-Le;SHI Shun-Ping;ZHANG Jin-Yu;WANG Tian-Ke;MA Lei;YAN Min(Department of Applied Physics,College of Geophysics,Chengdu University of Technology,Chengdu 610059,China)

机构地区：[1]成都理工大学地球物理学院物理系,成都610059

出　　处：《原子与分子物理学报》2020年第4期533-543,共11页Journal of Atomic and Molecular Physics

基　　金：成都理工大学科研创新团队(JXTD20176);成都理工大学教学骨干(10912-2019JX07-04206);成都理工大学教改项目(JG183012,JG182019);大学生创新创业训练项目(S201910616081)。

摘　　要：采用密度泛函理论的B3LYP,B3P86,B1B95,P3PW91和PBE1PBE方法结合SDD,LANL2DZ和CEP-121G基组计算了d 10组态二聚物MN(M=Ga,Ge,In,Sn和Sb;N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H 2 O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M 2上时,对二聚物影响较大,对水分子自身影响较小.将M 2中Ga,Ge,In,Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl,InAl和SbAl上吸附能变化较小.另外,H 2 O吸附在Ga,Ge,In,Sn和Sb上时,与吸附在Al上时,吸附能的变化不大.Five kinds of density functional theory named B3LYP,B3P86,B1B95,B3PW91 and PBE1PBE in conjunction with three different basis sets named SDD,LanL2DZ and CEP-121G are employed to study the structures of MN(M=Ga,Ge,In,Sn and Sb;M=N and Al)dimers with d 10 configurations.We further investigate the structure and absorption energy of MN@H 2 O clusters by means of B3P86/SDD.It is found that there are more influences on dimers M 2 than on water molecule itself when a water molecule binds to dimers M 2.The adsorption energies on GeAl and SnAl vary more evidently than those on GaAl,InAl and SnAl when one Ga,Ge,In,Sn or Sb atom in M 2 is replaced by an Al atom.Moreover,no matter water molecule adsorbed on Ga,Ge,In,Sn,Sb or Al atom,the adsorption energy does not change obviously.

关 键 词：密度泛函理论 吸附能 H2O 二聚物 

分 类 号：O561.1[理学—原子与分子物理]