Open AccessA low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au
Author(s) -
Jianjun Zhang,
Hong Zhang
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.4143
Subject(s) - mulliken population analysis , materials science , adsorption , binding energy , aluminium , charge density , hexagonal crystal system , surface (topology) , density functional theory , charge (physics) , molecular physics , density of states , atomic physics , crystallography , condensed matter physics , computational chemistry , chemistry , physics , geometry , mathematics , quantum mechanics , metallurgy
Aluminium adsorptions on Pt(111),Ir(111) and Au(111) surface are studied systematically by using the density function theory. Four highly symmetric sites, namely face-centered cubic(fcc)-hollow,hexagonal close-packed(hcp)-hollow, top and bridge sites, are adopted. We calculate atomic geometry average binding energy and differences in electron density among the three systems. The Mulliken charge population analyses and the projected densities of states of the three systems are also discussed. It is found that the hcp-hollow site is the energetically favorable site for Pt(111)and Ir(111) surfaces, but the energetically favorable site is the fcc-hollow site for Au(111) surface.