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First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces
Zhang, Xin1,2; Wang, Shaoqing1
Corresponding AuthorZhang, Xin(xzhang17b@imr.ac.cn)
2019-10-14
Source PublicationRSC ADVANCES
Volume9Issue:56Pages:32712-32720
AbstractThe binding energy, bond length, projected density of states and differential charge density of graphene-metal interfaces are investigated using a first-principles method in which a single layer graphene is adsorbed on the low-index metal surfaces such as the (111), (110) and (100) surfaces. The bond length results show the graphene sheet has a different degree of buckling after graphene is adsorbed on the (110) and (100) surfaces of metals. The projected density of states and the differential charge density results confirm the adsorption of graphene on the Ni(111), Co(111), Ni(110), Co(110) and Cu(110) surfaces is chemisorption due to the strong orbital coupling effect and the obvious charge accumulation between the carbon and metal atoms, while the adsorption of graphene on the Cu(111) surface is physical adsorption owing to the absence of the orbital coupling effect and the charge accumulation between the carbon and Cu atoms. Interestingly, the adsorption of graphene on the (100) surface of Ni, Co and Cu is all physical and chemical mixed adsorption because there are the strong orbital coupling effect and the apparent charge accumulation between the carbon and metal atoms in some parts of these surfaces while there are almost no orbital coupling effects and charge accumulation between the carbon and metal atoms in other parts.
Funding OrganizationCAS Frontier Science Research Project ; National Key R&D Program of China ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase)
DOI10.1039/c9ra07111c
Indexed BySCI
Language英语
Funding ProjectCAS Frontier Science Research Project[QYZDJ-SSW-JSC015] ; National Key R&D Program of China[2016YFB0701302] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase)
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000495961000037
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136885
Collection中国科学院金属研究所
Corresponding AuthorZhang, Xin
Affiliation1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Xin,Wang, Shaoqing. First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces[J]. RSC ADVANCES,2019,9(56):32712-32720.
APA Zhang, Xin,&Wang, Shaoqing.(2019).First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces.RSC ADVANCES,9(56),32712-32720.
MLA Zhang, Xin,et al."First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces".RSC ADVANCES 9.56(2019):32712-32720.
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