First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces

doi:10.1039/d0ra08984b

IMR OpenIR

	First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces
	Zhang, Xin 1,2; Sun, Shenghui 1,2; Wang, Shaoqing 2
通讯作者	Zhang, Xin(xzhang17b@imr.ac.cn)
	2020-12-07
发表期刊	RSC ADVANCES
卷号	10 期号:71 页码:43412-43419
摘要	Understanding 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.
资助者	CAS 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
DOI	10.1039/d0ra08984b
收录类别	SCI
语种	英语
资助项目	CAS 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研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000599464100019
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/158802
专题	中国科学院金属研究所
通讯作者	Zhang, Xin
作者单位	1.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
推荐引用方式 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.