期刊
SURFACE SCIENCE
卷 630, 期 -, 页码 216-224出版社
ELSEVIER
DOI: 10.1016/j.susc.2014.08.017
关键词
Surface energy; Work function; First principle; Density functional calculations
资金
- National Basic Research Program of China (973) [2011CB606403]
- Informalization Construction Project of Chinese Academy of Sciences during the 11th Five-Year Plan Period [INFO-115-B01]
The surface energies and work functions for six close-packed surfaces of 19 common fcc and bcc metals in the periodic table have been systematically calculated by means of the density functional theory (DFT) method. The accuracy of the results is established in comparison with the experimental and other theoretical values. The variations of work functions with the surface crystallographic orientation display a good regularity. For alkali metals, the work functions follow the sequence Phi(110) > Phi(133) > Phi(311) > Phi(120) > Phi(100) > Phi(111). But for the same crystal structure of bcc transition metals (Nb, Mo, Ta, W), the order is Phi(110) > Phi(133) > Phi(120) > Phi(111) > Phi(311) > Phi(100). The work functions for 3d, 4d and 5d transition fcc metals also display an obvious regularity and ordered as Phi(111) > Phi(100) > Phi(211) > Phi(123) > Phi(310) > Phi(110). Particular attention is paid to the surface energies anisotropy with the same crystal structure metals and the variations present a good regularity, too. Especially, a roughly inverse proportional relationship between the surface energy and work function is found. (C) 2014 Elsevier B.V. All rights reserved.
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