期刊
SURFACE SCIENCE
卷 600, 期 3, 页码 703-715出版社
ELSEVIER
DOI: 10.1016/j.susc.2005.12.008
关键词
density functional theory calculations; low index single crystal surfaces; surface energy; surface relaxation; work function; copper; aluminum; palladium; platinum
All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0001) and Al(111), and for the transition metal surfaces, Ti(0001), Cu(111), Pd(111), and Pt(111). We investigate the convergence of the surface energy as a function of the number of layers in the slab.. using the Cu(111) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties. (c) 2005 Elsevier B.V. All rights reserved.
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