| 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 Author | Zhang, Xin(xzhang17b@imr.ac.cn) |
| 2020-12-07 | |
| Source Publication | RSC ADVANCES
 |
| Volume | 10Issue:71Pages:43412-43419 |
| Abstract | 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. |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000599464100019 |
| Publisher | ROYAL SOC CHEMISTRY |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/158802 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang, Xin |
| Affiliation | 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 |
| 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment