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

Author

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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)

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.

Suggested Citation

  • N. Zare Dehnavi & M. Payami, 2008. "FIRST-PRINCIPLES STUDY OF THE EFFECTS OF GOLD ADSORPTION ON THEAl(001)SURFACE PROPERTIES," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 19(10), pages 1563-1579.
    • Handle: RePEc:wsi:ijmpcx:v:19:y:2008:i:10:n:s0129183108013114
    DOI: 10.1142/S0129183108013114
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