First-principles study on the structures and electronic properties of graphene-supported Nin (n=1-6) clusters

被引：8
|
作者：
Song, Wei [1 ]
Wang, Jin-long [1 ]
Wang, Bin [1 ]
Hu, Wei-ping [2 ]
Wang, Ying [3 ]
机构：
[1] Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang, Peoples R China
[2] Henan Univ, Coll Chem & Chem Engn, Kaifeng, Peoples R China
[3] Chinese Acad Sci, State Key Lab Rare Earth Resource Utilizat, Changchun Inst Appl Chem, Changchun, Jilin, Peoples R China
来源：
MOLECULAR SIMULATION | 2018年 / 44卷 / 18期
基金：
中国国家自然科学基金;
关键词：
First-principle; graphene; magnetic properties; charge transfer; CATALYTIC-ACTIVITY; DOPED GRAPHENE; CO; NANOPARTICLES; NANOTUBES; GRAPHITE; PRISTINE; STORAGE; CARBON; DFT;
D O I：
10.1080/08927022.2018.1517413
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 structural and electronic properties, such as adsorption energy, magnetic property, and charge-transferring process of Ni-n (n = 1-6) clusters interacting with pristine, strained and defective graphene were investigated by using the density functional theory calculations with the Perdew-Burke-Ernzerhof exchange-correlation energy functional. By introducing strain and defects, the stability of the cluster-graphene system was improved significantly. The magnetic moments increased monotonically for Ni-n clusters on pristine and strained graphene while exhibited an oscillating behaviour for defective graphene. On the other hand, more charges being transferred from Ni-n clusters to defective graphene were observed compared with pristine and strained graphene.
引用
收藏
页码：1529 / 1538
页数：10
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