First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces
文献类型：期刊论文
| 作者 | Zhang, Xin1,2; Sun, Shenghui1,2; Wang, Shaoqing2 |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2020-12-07 |
| 卷号 | 10期号:71页码:43412-43419 |
| DOI | 10.1039/d0ra08984b |
| 通讯作者 | Zhang, Xin(xzhang17b@imr.ac.cn) |
| 英文摘要 | 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000599464100019 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | 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 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/158801]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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