文献类型：期刊文献

英文题名：First-principles study on the structures and electronic properties of graphene-supported Ni-n (n=1-6) clusters

作者：Song, Wei[1];Wang, Jin-long[1];Wang, Bin[1];Hu, Wei-ping[2];Wang, Ying[3]

第一作者：宋薇

通讯作者：Hu, WP[1];Wang, Y[2]

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

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Henan Univ, Coll Chem & Chem Engn, Kaifeng, Peoples R China;[2]corresponding author), Chinese Acad Sci, State Key Lab Rare Earth Resource Utilizat, Changchun Inst Appl Chem, Changchun, Jilin, Peoples R China.

年份：2018

卷号：44

期号：18

起止页码：1529-1538

外文期刊名：MOLECULAR SIMULATION

收录：;EI(收录号：20183805847029);Scopus(收录号：2-s2.0-85053552735);WOS:【SCI-EXPANDED(收录号:WOS:000447307400005)】；

基金：This work is supported by the Natural Science Foundation of He’nan Department of Education (grant numbers 15B150010 and 15A140032], the Henan Joint Funds of the National Natural Science Foundation of China [grant number U1404216], National Natural Science Foundation of China (21673220), Xinxiang University Doctor Initial Research Program [grant numbers 1366020018 and 1366020039], Science and Technology Innovation Fund of Xinxiang University [grant numbers 15ZP01 and 15ZB25]. The computational resource is partly supported by the Performance Computing Center of Jilin University, China.

语种：英文

外文关键词：First-principle; graphene; magnetic properties; charge transfer

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.