Potential-energy functions for platinum and palladium solids and their application to surfaces

被引：14

作者：

Cox, H ^{[1
]}

机构：

[1] Univ Sussex, Sch Chem Phys & Environm Sci, Brighton BN1 9QJ, E Sussex, England

来源：

SURFACE SCIENCE | 1998年 / 397卷 / 1-3期

关键词：

construction and use of effective interatomic interactions; low index single crystal surfaces; palladium; platinum; semiempirical models and model calculations; single crystal surfaces; surface energy; surface relaxation and reconstruction;

D O I：

10.1016/S0039-6028(97)00758-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An empirical potential energy function, comprising two- and three-body terms, has been derived for platinum and palladium, by fitting parameters to the phonon dispersion curves, elastic constants, lattice energy and lattice distance of the that face-centred-cubic (fcc) solid. and the vacancy formation energy. These potentials reproduce the fcc structural data and the experimental energies and relaxation of the (111), (110) and (100) surfaces of fcc Pt and Pd, to a high degree of accuracy, and correctly predicts the relaxation, pairing and buckling of the 1 x 2 reconstruction of the (110) Pt surface. (C) 1998 Elsevier Science B.V.

引用

页码：374 / 381

页数：8

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