Structures, stability and electronic properties of bimetallic Cun-1Sc and Cun-2Sc2 (n=2-7) clusters

被引：16

作者：

Li, Zhi ^{[1
]}

Zhao, Zhen ^{[2
]}

Zhou, Zhonghao ^{[1
]}

Wang, Qi ^{[1
]}

机构：

[1] Univ Sci & Technol Liaoning, Sch Met & Mat, Anshan 114051, Peoples R China

[2] Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China

来源：

MATERIALS RESEARCH EXPRESS | 2018年 / 5卷 / 02期

基金：

美国国家科学基金会;

关键词：

Cu-Sc clusters; first-principles; stability; electronic properties; DENSITY-FUNCTIONAL THEORY; AL-CU; 1ST-PRINCIPLES CALCULATIONS; GROWTH STRATEGIES; MAGNETIC-MOMENTS; COPPER CLUSTERS; SC; NI; (MGO)(N); ALLOYS;

D O I：

10.1088/2053-1591/aaaede

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

To investigate the interface between the main phases of Cu-Sc alloys, the structures, stability and electronic properties of bimetallic Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters are systematically calculated by the GGA-PW91 functional. The results reveal that the structures of Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters inherited those of pure Cu-n (n = 2-7) clusters and they maintained higher symmetry. Cu5Sc cluster possesses more stable than its neighbors while Cu2Sc2 cluster is less stable than its neighbors by binding energy. Cu5Sc cluster possesses the highest kinetic stability of Cun-1Sc clusters and CuSc2, Cu3Sc2 and Cu5Sc2 clusters possess higher kinetic stability than their neighbors by HOMO-LUMO gap. NBO analysis reveals that Cu-Sc atoms have less pd orbital hybridization in the Sc doping Cu-n (n = 2-7) clusters.

引用

页数：6

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