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

页码：11 / 16

页数：6

共 28 条

[1] Theoretical investigation of structural, electronic and magnetic properties for PtnNi55-n (n=0-55) nanoparticles
Wang, Lixia
Yang, Yongpeng
Wang, Ning
Huang, Shiping
COMPUTATIONAL MATERIALS SCIENCE, 2016, 117 : 15 - 23
[2] Insight into the relationship between structure and magnetic properties in icosahedral FenPt55-n (n=0-55) nanoparticles: DFT approach
Zhang, Minghua
Wang, Ning
Yang, Yongpeng
Huang, Shiping
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2015, 62 : 294 - 302
[3] Insight into the Relationship Between Structural and Electronic Properties of Bimetallic RhnPt55-n (n=0-55) Clusters with Cuboctahedral Structure: DFT Approaches
Xue, Man
Cheng, Ping
Wang, Ning
Li, Yunhan
Huang, Shiping
JOURNAL OF CLUSTER SCIENCE, 2016, 27 (03) : 895 - 911
[4] Insight into the structural and electronic properties of Pd55-nNin (n=0-55) clusters: A density functional theory study
Zhu, Jianxiu
Cheng, Ping
Wang, Ning
Huang, Shiping
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 1071 : 9 - 17
[5] Insight into the Relationship Between Structural and Electronic Properties of Bimetallic RhnPt55−n (n = 0–55) Clusters with Cuboctahedral Structure: DFT Approaches
Man Xue
Ping Cheng
Ning Wang
Yunhan Li
Shiping Huang
Journal of Cluster Science, 2016, 27 : 895 - 911
[6] Structural transformation and thermodynamics of alloying CunAg55-n(n=0-55) clusters on cooling from atomic simulations
Li, Feng
Zhang, Lin
COMPUTATIONAL MATERIALS SCIENCE, 2022, 215
[7] Study of the structure evolution and ground state energy of Con Cu55-n (n=0-55) bimetallic clusters by using the Gupta potential combined with a genetic algorithm
E Xiao-Liang
Duan Hai-Ming
ACTA PHYSICA SINICA, 2010, 59 (08) : 5672 - 5680
[8] Structural, electronic and magnetic properties of ConPtM-n for M=13, 19, and 55, from first principles
Montejano-Carrizales, J. M.
Aguilera-Granja, F.
Goyhenex, C.
Pierron-Bohnes, V.
Moran-Lopez, J. L.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 355 : 215 - 224
[9] Structural, magnetic and electronic properties of FenPt13-n clusters with n=0-13: A first-principle study
Du, Xiaoli
Liu, Chuan
Zhang, Shengli
Wang, Peng
Huang, Shiping
Tian, Huiping
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 369 : 27 - 33
[10] Oxygen adsorption in Ag(m)@X(n) (X=Pd, Pt) core-shell nanoalloys (m+n=55), structural and energetic properties: A DFT study
Yildirim, Huseyin
Arslan, Haydar
PHYSICA B-CONDENSED MATTER, 2024, 673

← 1 2 3 →