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Surface properties and work function changes induced by atomic oxygen adsorbed on HfC(111) surface
Wang, Jian; Wang, Shao-qing; jwang12b@imr.ac.cn
2015
发表期刊APPLIED SURFACE SCIENCE
ISSN0169-4332
卷号357页码:1046-1052
摘要Hafnium carbide (HfC) is regarded as one of the most promising cathode materials for field emission. But the experimental results did not provide a detail picture of the surface properties. In this work, we perform an ab initio study of the surface energies and work functions for the (1 0 0), (1 1 0), (1 1 1), (2 1 0), (3 1 0) and (3 1 1) surfaces of hafnium carbide. For the polar surface of (1 1 1) and (3 1 1) plane, a new method is taken to calculate the surface energy of the different surface terminations. The results indicate that the Hf termination surface is most stable, which are consistent with the experimental results. Additionally, we focused in particular on oxygen atom induced work function changes on HfC (1 1 1) plane as a function of coverage. An unexpected decrease of the work function is found at low coverage, and a reasonable resolution for this anomaly is given based on the method of Roman et al. (C) 2015 Elsevier B.V. All rights reserved.
部门归属[wang, jian] univ sci & technol china, sch chem & mat sci, hefei 230026, peoples r china ; [wang, jian ; wang, shao-qing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [wang, jian] univ sci & technol liaoning, coll sci, anshan 114051, liaoning provin, peoples r china
关键词Surface Energy Work Function Field Emission First Principles Dipole Moment
资助者National Key Basic Research Program of China (973) [2011CB606403]; National Natural Science Foundation of China [51471164]
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/321006/75156
专题中国科学院金属研究所
通讯作者jwang12b@imr.ac.cn
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GB/T 7714
Wang, Jian,Wang, Shao-qing,jwang12b@imr.ac.cn. Surface properties and work function changes induced by atomic oxygen adsorbed on HfC(111) surface[J]. APPLIED SURFACE SCIENCE,2015,357:1046-1052.
APA Wang, Jian,Wang, Shao-qing,&jwang12b@imr.ac.cn.(2015).Surface properties and work function changes induced by atomic oxygen adsorbed on HfC(111) surface.APPLIED SURFACE SCIENCE,357,1046-1052.
MLA Wang, Jian,et al."Surface properties and work function changes induced by atomic oxygen adsorbed on HfC(111) surface".APPLIED SURFACE SCIENCE 357(2015):1046-1052.
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