FIRST-PRINCIPLES STUDY OF THE EFFECTS OF GOLD ADSORPTION ON THEAl(001)SURFACE PROPERTIES

N. Zare Dehnavi and M. Payami ()
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N. Zare Dehnavi: Science and Research Branch, Islamic Azad University, (IAU), Tehran, Iran
M. Payami: Physics Group, Nuclear Science and Technology Research Institute, Atomic Energy Organization of Iran, Tehran, Iran

International Journal of Modern Physics C (IJMPC), 2008, vol. 19, issue 10, 1563-1579

Abstract: In this paper, we have studied theoretically the effects of gold adsorption on theAl(001) surface, usingab initiopseudo-potential method in the framework of the density functional theory. Having found the hollow sites at theAl(001)surface as the most preferred adsorption sites, we have investigated the effects of theAuadsorption with different coverages (Θ =0.11, 0.25, 0.50, 0.75, 1.00 ML) on the geometry, adsorption energy, surface dipole moment, and the work function of theAl(001)surface. The results show that even though the work function of theAusubstrate increases with theAucoverage, the surface dipole moment decreases with the changes in coverage fromΘ =0.11to 0.25 ML. We have explained this behavior by analyzing the electronic and ionic charge distributions. Furthermore, by studying the diffusion ofAuatoms into the substrate, we have shown that at room temperature the diffusion rate ofAuatoms into the substrate is negligible but increasing the temperature to about 200°C theAuatoms significantly diffuse into the substrate, in agreement with the experiment.

Keywords: Adsorption; ab initio; pseudo-potential; work function; surface dipole moment; bulk modulus; self-consistent; density functional theory; relaxation; coverage; 68.43.Bc; 81.65.Mq; 68.47.Gh (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0129183108013114

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