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First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces
Zhang, Xin1,2; Sun, Shenghui1,2; Wang, Shaoqing2
Corresponding AuthorZhang, Xin(xzhang17b@imr.ac.cn)
2020-12-07
Source PublicationRSC ADVANCES
Volume10Issue:71Pages:43412-43419
AbstractUnderstanding the bonding mechanisms between carbon and metal atoms are crucial for experimental preparations of low-dimensional carbon materials and metal/low-dimensional carbon composites. In this work, various bonding modes are summarized through a systematical study on the adsorptions of graphene and graphyne on surfaces of typical transition metals. If a carbon atom is adjacent to a transition metal atom, the C-p(z) electron may form a covalent bond with a s or a d electron of the transition metal atom. When a metal atom lies below two carbon atoms of graphene or graphyne, two new covalent bonds may be formed between the metal atom and the two carbon atoms by two C-p(z) electrons with two d or two sd-hybridized orbital electrons of the transition metal atom. Specially, the two covalent bonds are almost identical by two sd-hybridized orbital electrons, but the two bonds should show significant differences by two d-orbital electrons. Three covalent bonds formed between three carbon atoms and one sd(2)-hybridized Ti atom are observed on the graphyne/Ti (0001) interface. In addition to the existing sp and sp(2) hybridizations, the carbon atom may show the sp(3) hybridization after graphyne adsorbs on some metals. These research results are obtained through a comprehensive analysis of the adsorption configuration, the differential charge density, and the projected of states from the first-principles calculations in the present study.
Funding OrganizationCAS Frontier Science Research Project ; National Key R&D Program of China ; SYNL Basic Frontier & Technological Innovation Research Project ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
DOI10.1039/d0ra08984b
Indexed BySCI
Language英语
Funding ProjectCAS Frontier Science Research Project[QYZDJ-SSW-JSC015] ; National Key R&D Program of China[2016YFB0701302] ; SYNL Basic Frontier & Technological Innovation Research Project[L2019R10] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000599464100019
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/321006/158802
Collection中国科学院金属研究所
Corresponding AuthorZhang, Xin
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 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,Sun, Shenghui,Wang, Shaoqing. First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces[J]. RSC ADVANCES,2020,10(71):43412-43419.
APA Zhang, Xin,Sun, Shenghui,&Wang, Shaoqing.(2020).First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces.RSC ADVANCES,10(71),43412-43419.
MLA Zhang, Xin,et al."First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces".RSC ADVANCES 10.71(2020):43412-43419.
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