Periodicity-dependent long range coulomb on-site repulsion in hydrogen adsorbed graphene:A DFT+U study

论文摘要

The long rang Coulomb on-site repulsion between u electrons in hydrogen （H） adsorbed graphene has been studied based on DFT+U calculations.This study demonstrates that the rigidity of n electronic structure of graphene is partially destroyed in the cases of H adsorption due to the introduction of un-paired electron in this system.The softness of n conjugation is largely depending on the concentrations as well as the periodicity of H adsorption.Due to the destruction of the rigidity of n conjugation,the Coulomb on-site repulsion increases.The results show that the Coulomb on-site repulsion between n electrons is very sensitive to the periodicity of H adsorption.A considerable enhancement of Coulomb on-site repulsion occurs for the systems with 3n×3n peroidcity.More importantly,the strength and the patterns of Coulomb on-site repulsion in the graphene plane are significantly size-dependent,which further induces the band gap opening at Fermi level.Especially for 6 x 6 system,the on-site repulsion induces a stabilized non-ferromagnetic state.Our results reveal for the first time that the considerable long rang Coulomb onsite repulsion between n electrons exists which plays an important role in the electronic characteristics of H adsorbed graphene.The finding in this investigation provides new insight into the many-body interaction between localized impurities with delocalized n electrons in graphene related materials.

论文目录

文章来源

类型: 期刊论文

作者: Jichang Ren,Ruiqin Zhang

来源: Progress in Natural Science:Materials International 2019年03期

年度: 2019

分类: 基础科学,工程科技Ⅰ辑

专业: 无机化工

单位: Beijing Computational Science Research Center,Nano and Heterogeneous Materials Center,School of Materials Science and Engineering Nanjing University of Science and Technology,Department of Physics and Materials Science,City University of Hong Kong

基金: supported by grants from the Research Grants Council of Hong Kong SAR (project no. HKUST600111),the NSF of Jiangsu Province (BK20180448)

分类号: TQ127.11

页码: 362-366

总页数: 5

文件大小: 5493K

下载量: 4

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