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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
发表期刊SURFACE SCIENCE
ISSN0039-6028
卷号651页码:137-146
摘要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.
部门归属[ji, de-peng ; zhu, quanxi ; wang, shao-qing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china
关键词Work Function Surface Energy Hexagonal Metals First-principles
学科领域Chemistry ; Physics
资助者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
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/75767
专题中国科学院金属研究所
通讯作者Ji, DP (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
推荐引用方式
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.
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