First-Principles Investigation of Trimetallic Clusters: GaMnLi n (n=1-12)

被引：5

作者：

Zhang, Jianfei ^{[1
]}

Zhao, Lixia ^{[1
]}

Feng, Xiaojuan ^{[1
]}

Zhang, Hongyu ^{[1
]}

Zhang, Meng ^{[1
]}

Luo, Youhua ^{[1
]}

机构：

[1] East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

来源：

JOURNAL OF CLUSTER SCIENCE | 2017年 / 28卷 / 04期

基金：

中国国家自然科学基金; 上海市自然科学基金;

关键词：

Density functional theory; Trimetallic cluster; Lithium clusters; DOPED LITHIUM CLUSTERS; ELECTRONIC-STRUCTURE; AB-INITIO; LI-N; IONIZATION-POTENTIALS; THERMOCHEMICAL PROPERTIES; BINDING-ENERGIES; STABILITY; BORON; MOLECULES;

D O I：

10.1007/s10876-017-1226-9

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn, doped Li (n) (n = 1-12) clusters have been systematically investigated using density functional theory. The trimetallic clusters show larger relative binding energies compared with the bare Li (n+2) partners, indicating doping with Ga and Mn atoms could enhance the stabilities of Li (n) clusters. The HOMO-LUMO gaps, the vertical ionization potentials and the vertical electron affinities have also been analyzed and compared with the pure lithium clusters. The magnetism calculations demonstrate that the magnetic moments of GaMnLi (n) clusters show a tunable magnetic properties with the increasing number of Li atoms.

引用

页码：2323 / 2335

页数：13

共 71 条

[1] Aluminum-lithium clusters: First-principles simulation of geometries and electronic properties [J].

Akola, J ;

Manninen, M .

PHYSICAL REVIEW B, 2002, 65 (24) :2454241-2454248

[2] Search for the Lin0/+1/-1 (n=5-7) lowest-energy structures using the ab initio Gradient Embedded Genetic Algorithm (GEGA).: Elucidation of the chemical bonding in the lithium clusters [J].

Alexandrova, AN ;

Boldyrev, AI .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (04) :566-580

[3] Lithium cluster anions: Photoelectron spectroscopy and ab initio calculations [J].

Alexandrova, Anastassia N. ;

Boldyrev, Alexander I. ;

Li, Xiang ;

Sarkas, Harry W. ;

Hendricks, Jay H. ;

Arnold, Susan T. ;

Bowen, Kit H. .

JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (04)

[4] Topological study of charge densities of impurity doped small Li clusters [J].

Baruah, T ;

Kanhere, DG ;

Zope, RR .

PHYSICAL REVIEW A, 2001, 63 (06) :8

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[6] Experimental and theoretical investigations of ionization potentials and structures of mixed sodium lithium clusters [J].

Benichou, E ;

Allouche, AR ;

Aubert-Frecon, M ;

Antoine, R ;

Broyer, M ;

Dugourd, P ;

Rayane, D .

CHEMICAL PHYSICS LETTERS, 1998, 290 (1-3) :171-179

[7] EVOLUTION OF THE ELECTRONIC-STRUCTURE OF LITHIUM CLUSTERS BETWEEN 4 AND 8 ATOMS [J].

BLANC, J ;

BONACICKOUTECKY, V ;

BROYER, M ;

CHEVALEYRE, J ;

DUGOURD, P ;

KOUTECKY, J ;

SCHEUCH, C ;

WOLF, JP ;

WOSTE, L .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) :1793-1809

[8] PERIODICITY AND PECULIARITY IN 120 FIRST-ROW AND SECOND-ROW DIATOMIC-MOLECULES [J].

BOLDYREV, AI ;

GONZALES, N ;

SIMONS, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (40) :9931-9944

[9] AB-INITIO STUDY OF THE ELECTRONIC-STRUCTURES OF LITHIUM-CONTAINING DIATOMIC-MOLECULES AND IONS [J].

BOLDYREV, AI ;

SIMONS, J ;

SCHLEYER, PV .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (11) :8793-8804

[10] SYSTEMATIC ABINITIO CONFIGURATION-INTERACTION STUDY OF ALKALI-METAL CLUSTERS - RELATION BETWEEN ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL LI CLUSTERS [J].

BOUSTANI, I ;

PEWESTORF, W ;

FANTUCCI, P ;

BONACICKOUTECKY, V ;

KOUTECKY, J .

PHYSICAL REVIEW B, 1987, 35 (18) :9437-9450

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