| 密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性 |
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| 引用本文： | 雷嘉乐,史顺平,张金宇,王天科,马磊,闫珉.密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性[J].原子与分子物理学报,2020,37(4):533-543. |
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| 作者姓名： | 雷嘉乐 史顺平 张金宇 王天科 马磊 闫珉 |
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| 作者单位： | 成都理工大学 地球物理学院物理系,成都理工大学 地球物理学院物理系,成都理工大学 地球物理学院物理系,成都理工大学 地球物理学院物理系,成都理工大学 地球物理学院物理系,成都理工大学 地球物理学院物理系 |
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| 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_2O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_2O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.
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| 关 键 词： | 密度泛函理论 吸附能 H2O 二聚物 |
| 收稿时间： | 2019/10/14 0:00:00 |
| 修稿时间： | 2019/11/14 0:00:00 |
Density functional theory study of the geometrical structures of MN@H2O(M=Ga, Ge, In, Sn, Sb; N=M, Al) clusters |
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| Lei Jia-Le,Shi Shun-Ping,Zhang Jin-Yu,Wang Tian-Ke,Ma Lei and Yan Min.Density functional theory study of the geometrical structures of MN@H2O(M=Ga, Ge, In, Sn, Sb; N=M, Al) clusters[J].Journal of Atomic and Molecular Physics,2020,37(4):533-543. |
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| Authors: | Lei Jia-Le Shi Shun-Ping Zhang Jin-Yu Wang Tian-Ke Ma Lei and Yan Min |
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| Institution: | Department of Applied Physics, College of Geophysics, Chengdu University of Technology,Department of Applied Physics, College of Geophysics, Chengdu University of Technology,Department of Applied Physics, College of Geophysics, Chengdu University of Technology,Department of Applied Physics, College of Geophysics, Chengdu University of Technology,Department of Applied Physics, College of Geophysics, Chengdu University of Technology,Department of Applied Physics, College of Geophysics, Chengdu University of Technology |
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| Abstract: | 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 d10 configurations. We further investigate the structure and absorption energy of MN@H2O clusters by means of B3P86/SDD. It is found that there are more influences on dimers M2 than on water molecule itself when a water molecule binds to dimers M2. 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 M2 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. |
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| Keywords: | Density functional theory Adsorption energy H2O Dimer |
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