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

作     者：Jichang Ren Ruiqin Zhang 

作者机构：Beijing Computational Science Research Center Nano and Heterogeneous Materials CenterSchool of Materials Science and Engineering Nanjing University of Science and Technology Department of Physics and Materials ScienceCity University of Hong Kong 

出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))

年 卷 期：2019年第29卷第3期

页      面：362-366页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

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

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

摘      要：The long rang Coulomb on-site repulsion between u electrons in hydrogen (H) adsorbed graphene has been studied based on DFT+U *** 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 *** softness of n conjugation is largely depending on the concentrations as well as the periodicity of H *** to the destruction of the rigidity of n conjugation,the Coulomb on-site repulsion *** 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 *** 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 *** for 6 x 6 system,the on-site repulsion induces a stabilized non-ferromagnetic *** 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 *** finding in this investigation provides new insight into the many-body interaction between localized impurities with delocalized n electrons in graphene related materials.