Structural, magnetic and electronic properties of CunNi55-n (n=0-55) nanoparticles: Combination artificial bee colony algorithm with DFT

被引：10
|
作者：
Sun, Yan [1 ]
Liu, Shanggou [1 ]
Guo, Xiangyu [1 ]
Huang, Shiping [1 ]
机构：
[1] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2019年 / 1154卷
基金：
中国国家自然科学基金;
关键词：
Artificial bee colony algorithm; Density functional theory; CunNi55-n nanoparticles; d-band center; SURFACE SEGREGATION; ALLOY NANOPARTICLES; CU; CLUSTERS; POTENTIALS; OPTIMIZATION; NANOALLOYS; CATALYSTS; INSIGHT; DESIGN;
D O I：
10.1016/j.comptc.2019.03.008
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structures of CunNi55-n (n = 0-55) nanoparticles are generated by artificial bee colony algorithm, and the structural, magnetic and electronic properties of the CunNi55-n nanoparticles are performed by the density functional theory calculation. The calculation results show that the core-shell structure Ca42Ni13 is the most stable structure of all CunNi55-n NPs, besides, the Cu atoms prefer to appear on the surface and the Ni atoms prefer to occupy the interior place. As for magnetism, the total magnetic moment decreases with the increase of Cu atom. The results are shown that the average Bader charge of Ni atom and the d-band center of Ni atom have a positive correlation with the excess energy. On the contrary, the d-band center of Cu atom has a negative correlation with the excess energy.
引用
收藏
页码：11 / 16
页数：6
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