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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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    1. ., 2007. "When Smart People Make Dumb Mistakes," Chapters, in: Ecological Economics and Sustainable Development, Selected Essays of Herman Daly, chapter 20, Edward Elgar Publishing.
    2. Unknown, 2007. "FAPRI U.S Baseline Briefing Book," FAPRI-MU Report Series 44776, Food and Agricultural Policy Research Institute (FAPRI).
    3. ., 2007. "Managing with Charismatic Leadership in Korea," Chapters, in: Asian Firms, chapter 3, Edward Elgar Publishing.
    4. AfDB AfDB, . "The AfDB Statistics Pocketbook 2007," AfDB Statistics Pocketbook, African Development Bank, number 2 edited by Koua Louis Kouakou.
    5. anonymous, 1996. "NationsBank Neighborhood Program," Banking and Community Perspectives, Federal Reserve Bank of Dallas, issue Apr, pages 1-2.
    6. ., 2007. "The Steady-State Economy and Peak Oil," Chapters, in: Ecological Economics and Sustainable Development, Selected Essays of Herman Daly, chapter 10, Edward Elgar Publishing.
    7. van Damme, E.E.C., 2007. "De modernisering van de interne Europese markt," Other publications TiSEM 86692ae2-4c29-46e6-bf88-b, Tilburg University, School of Economics and Management.
    8. Mark H. A. Davis & Juan Carlos Esparragoza-Rodriguez, 2007. "Large Portfolio Credit Risk Modeling," International Journal of Theoretical and Applied Finance (IJTAF), World Scientific Publishing Co. Pte. Ltd., vol. 10(04), pages 653-678.
    9. Terry Glover, 1976. "Smith, V. Kerry. Technical Changes, Relative Prices, and Environmental Resource Evaluation. Baltimore: Johns Hopkins University Press for Resources for the Future, 1974, x + 106 pp., $8.00," American Journal of Agricultural Economics, Agricultural and Applied Economics Association, vol. 58(1), pages 119-120.
    10. anonymous, 1996. "Global linkages to the Midwest economy," Assessing the Midwest Economy 6, Federal Reserve Bank of Chicago.
    11. Oecd, 2007. "Catching up in Broadband - What Will it Take?," OECD Digital Economy Papers 133, OECD Publishing.
    12. anonymous, 1996. "Risk-management plans must make the grade," Financial Update, Federal Reserve Bank of Atlanta, vol. 9(Apr), pages 1-2.
    13. Oecd, 2007. "Update on Financial Market Developments," Financial Market Trends, OECD Publishing, vol. 2007(1), pages 23-33.
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