期刊
SURFACE SCIENCE
卷 600, 期 24, 页码 L321-L325出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2006.10.025
关键词
work function; Gaussian basis set; density functional theory
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all regions of space, which is apparently straightforward to achieve with plane wave basis sets, but more difficult with local basis sets. To overcome this, a relatively simple scheme is proposed to accurately compute the work function when a local basis set is used, by having some additional basis functions in the vacuum. Tests on various surfaces demonstrate that a very good agreement with experimental and other theoretical data can be achieved. (c) 2006 Elsevier B.V. All rights reserved.
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