OSCILLATIONS IN THE ENERGY OF ADSORPTION ON METALS FOR FINITE CLUSTER-MODELS OF VARYING SIZE

被引：7

作者：

MATOS, M

KIRTMAN, B

机构：

[1] UNIV CALIF SANTA BARBARA,DEPT CHEM,SANTA BARBARA,CA 93106

[2] PONTIFICIA UNIV CATOLICA RIO DE JANEIRO,DEPT FIS,BR-22452 RIO JANEIRO,BRAZIL

来源：

SURFACE SCIENCE | 1995年 / 341卷 / 1-2期

关键词：

ADATOMS; CHEMISORPTION; CLUSTERS; GREENS FUNCTION METHODS; SEMIEMPIRICAL MODELS AND MODEL CALCULATIONS; TUNGSTEN;

D O I：

10.1016/0039-6028(95)00740-7

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：

When finite clusters are used to model a metal surface the calculated chemisorption energy, E(ads), oscillates as a function of cluster size. Using semiempirical theory we examine a number of general questions, which flow from earlier work by Panas et al. [Chem. Phys. Lett. 149 (1988) 265] regarding these oscillations. specific topics include variations in behavior with adsorption site and cluster shape; the role of the metal cluster HOMO; the extent to which E(ads) is a local adsorbate-surface bond property; and the best procedure for determining an accurate adsorption energy.

引用

页码：162 / 171

页数：10

共 19 条

[1] ALUMINUM CLUSTERS - IONIZATION THRESHOLDS AND REACTIVITY TOWARD DEUTERIUM, WATER, OXYGEN, METHANOL, METHANE, AND CARBON-MONOXIDE [J].