Theoretical investigation of structural, electronic and magnetic properties for PtnNi55-n (n=0-55) nanoparticles

被引：9

作者：

Wang, Lixia ^{[1
]}

Yang, Yongpeng ^{[1
]}

Wang, Ning ^{[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 MATERIALS SCIENCE | 2016年 / 117卷

基金：

中国国家自然科学基金;

关键词：

PtnNi55-n nanoparticles; Density functional theory; Magnetic properties; Electronic properties; OXYGEN REDUCTION REACTION; CORE-SHELL NANOPARTICLES; DENSITY-FUNCTIONAL CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; PT-BIMETALLIC NANOPARTICLES; AUGMENTED-WAVE METHOD; CATALYTIC-ACTIVITY; METAL CLUSTERS; TRANSITION; NI;

D O I：

10.1016/j.commatsci.2016.01.016

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The composition-dependent icosahedral (ICO) structures of PtnNi55-n bimetallic nanoparticles (NPs) are explored to investigate the structural, electronic and magnetic properties using density functional theory. The excess energy of the structure with Pt/Ni approximate to 1:1 (Pt28Ni27 NP) is the lowest among the study system. It is noticed that the structures with the greater number of Pt-Ni bonds are more energetically stable on account of the fact that the interaction of Pt-Ni bond is stronger than that of Ni-Ni and Pt-Pt bonds. In addition, the density of states of d-band for Ni and Pt in PtnNi55-n NPs reveals that the Ni d-band has a more remarkable effect on Pt d-band than that of Pt d-band on Ni d-band. Furthermore, the magnetic moments of PtnNi55-n NPs clarify the superior magnetic property. The magnetic moment of Pt54Ni1 NP is larger than that of Pt-55 when one Ni atom occupies center, while when the Ni atom occupies surface sites, the magnetic moment of Pt54Ni1 is much lower than that of Pt-55. For Pt1Ni54 NP, the magnetism is enhanced comparing with Ni-55 when one Pt atom occupies edge site. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：15 / 23

页数：9

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