| Detailed first-principles studies on surface energy and work function of hexagonal metals | |
| Ji, De-Peng; Zhu, Quanxi; Wang, Shao-Qing; Ji, DP (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. | |
| 2016-09-01 | |
| Source Publication | SURFACE SCIENCE
 |
| ISSN | 0039-6028 |
| Volume | 651Pages:137-146 |
| Abstract | The surface energies and work functions for ten kinds of Miller-indices surfaces of hexagonal metals, Be, Mg, Tc, Re, Ru, and Os are calculated by means of the density functional theory (DFT) method. The results show that the metals belonging to the same group have a very similar rule in work functions and surface energies. The work functions of (0001), (01 (1) over bar1), and (10 (1) over bar0) surfaces are generally larger than the work functions of (11 (2) over bar1), (11 (2) over bar2), (11 (2) over bar3), and (31 (4) over bar0) surfaces. In contrast to work functions, there is more regularity in the crystallographic orientation dependence of surface energies. However, for the metals belonging to different groups, there are always some differences in the exact order of orientation dependence. It is also shown that the work functions and surface energies of the main group metals decrease as they go from top to the bottom in the same group of periodic table, while for the transition metals, they do not always obey this rule. (C) 2016 Elsevier B.V. All rights reserved. |
| description.department | [ji, de-peng ; zhu, quanxi ; wang, shao-qing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china |
| Keyword | Work Function Surface Energy Hexagonal Metals First-principles |
| Subject Area | Chemistry ; Physics |
| Funding Organization | National Basic Research Program of China (973) [2011CB606403]; National Natural Science Foundation of China [51471164]; Informalization Construction Project of Chinese Academy of Sciences during the 11th Five-Year Plan Period [INFO-115-B01]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund |
| Indexed By | sci |
| Language | 英语 |
| WOS ID | WOS:000379105500020 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/75767 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Ji, DP (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. |
| Recommended Citation GB/T 7714 | Ji, De-Peng,Zhu, Quanxi,Wang, Shao-Qing,et al. Detailed first-principles studies on surface energy and work function of hexagonal metals[J]. SURFACE SCIENCE,2016,651:137-146. |
| APA | Ji, De-Peng,Zhu, Quanxi,Wang, Shao-Qing,&Ji, DP .(2016).Detailed first-principles studies on surface energy and work function of hexagonal metals.SURFACE SCIENCE,651,137-146. |
| MLA | Ji, De-Peng,et al."Detailed first-principles studies on surface energy and work function of hexagonal metals".SURFACE SCIENCE 651(2016):137-146. |
| 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