A low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au | Zendy

Zhang Jian-Jun | Zendy; Hong Zhang | Zendy

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A low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au

Author(s) -

Zhang Jian-Jun,

Hong Zhang

Publication year - 2010

Publication title -

acta physica sinica

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.

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