IDEAS home Printed from https://ideas.repec.org/a/wsi/ijmpcx/v19y2008i10ns0129183108013114.html
   My bibliography  Save this article

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

Author

Listed:
  • 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
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0129183108013114
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0129183108013114?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    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. ., 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.
    3. Unknown, 2007. "FAPRI U.S Baseline Briefing Book," FAPRI-MU Report Series 44776, Food and Agricultural Policy Research Institute (FAPRI).
    4. ., 2007. "Managing with Charismatic Leadership in Korea," Chapters, in: Asian Firms, chapter 3, Edward Elgar Publishing.
    5. 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.
    6. 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.
    7. 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.
    8. anonymous, 1996. "Global linkages to the Midwest economy," Assessing the Midwest Economy 6, Federal Reserve Bank of Chicago.
    9. AfDB AfDB, . "The AfDB Statistics Pocketbook 2007," AfDB Statistics Pocketbook, African Development Bank, number 2 edited by Koua Louis Kouakou.
    10. anonymous, 1996. "NationsBank Neighborhood Program," Banking and Community Perspectives, Federal Reserve Bank of Dallas, issue Apr, pages 1-2.
    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.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Y. Kadioglu & O. Üzengi Aktürk & M. Tomak, 2014. "Electronic and geometric structure ofAuxCuyclusters studied by density functional theory," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 25(06), pages 1-19.
    2. Mevlut Bulut & Renato P. Camata, 2007. "A Generalized Cell Method For Hard Disk Molecular Dynamics Simulation Of Polydisperse Systems," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 18(09), pages 1407-1416.
    3. Waqas Mahmood & Qing Zhao, 2014. "First principles calculations on structural, elastic, acoustic and optical properties of fluorite phaseTiO2under pressure," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 25(07), pages 1-13.
    4. Yu-Liang Mao & Xiao-Hong Yan & Yang Xiao & Jue-Xian Cao & Jun Xiang, 2005. "First-Principles Study Of Doped Single Wall Carbon Nanotubes," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 16(09), pages 1363-1369.
    5. M. Samah & B. Moula, 2011. "AB INITIOSTUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OFCon(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 22(04), pages 359-369.
    6. Hofstad, Ole & Araya, Meley Mekonen, 2015. "Optimal wood harvest in miombo woodland considering REDD+payments — A case study at Kitulangalo Forest Reserve, Tanzania," Forest Policy and Economics, Elsevier, vol. 51(C), pages 9-16.
    7. V. Alvin Shubert & Steven P. Lewis, 2012. "Size-Dependence Of Infrared Spectra In Niobium Carbide Nanocrystals," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 23(08), pages 1-11.
    8. M. Samah & B. Boughiden, 2010. "STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OFC20FULLERENES DOPED TRANSITION METAL ATOMSM@C20(M=Fe,Co,Ti,V)," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 21(12), pages 1469-1477.
    9. Betakova, Vendula & Vojar, Jiri & Sklenicka, Petr, 2015. "Wind turbines location: How many and how far?," Applied Energy, Elsevier, vol. 151(C), pages 23-31.
    10. Giuseppe Schinaia, 2005. "Empirical Data And Mathematical Structures In The Epidemic Modeling Of Parenteral Hepatitis In Italy," Advances in Complex Systems (ACS), World Scientific Publishing Co. Pte. Ltd., vol. 8(01), pages 33-58.
    11. Klein, Gordon J. & Wendel, Julia, 2014. "The impact of local loop and retail unbundling," 20th ITS Biennial Conference, Rio de Janeiro 2014: The Net and the Internet - Emerging Markets and Policies 106845, International Telecommunications Society (ITS).
    12. García Nieto, P.J. & García-Gonzalo, E. & Sánchez Lasheras, F. & de Cos Juez, F.J., 2015. "Hybrid PSO–SVM-based method for forecasting of the remaining useful life for aircraft engines and evaluation of its reliability," Reliability Engineering and System Safety, Elsevier, vol. 138(C), pages 219-231.
    13. Akpaeti, Aniekan Jim, 2013. "Does Financial Sector Reforms Affect Agricultural Investments In Nigeria? A Cointegration And Var Approach," International Journal of Food and Agricultural Economics (IJFAEC), Alanya Alaaddin Keykubat University, Department of Economics and Finance, vol. 1(2), pages 1-16, October.
    14. Kamel Mellahi & Adrian Wilkinson, 2008. "A Study Of The Association Between Downsizing And Innovation Determinants," International Journal of Innovation Management (ijim), World Scientific Publishing Co. Pte. Ltd., vol. 12(04), pages 677-698.
    15. Zhang, Wei & Boyle, Glenn & Howell, Bronwyn, 2008. "Catching-Up in Broadband Regressions: Does Local Loop Unbundling Policy Lead to Material Increases in OECD Broadband Uptake?," Working Paper Series 3991, Victoria University of Wellington, The New Zealand Institute for the Study of Competition and Regulation.
    16. Chor, Davin & Manova, Kalina, 2012. "Off the cliff and back? Credit conditions and international trade during the global financial crisis," Journal of International Economics, Elsevier, vol. 87(1), pages 117-133.
    17. Susanne Bärenthaler-Sieber & Michael Böheim & Philipp Piribauer & Peter Reschenhofer, 2018. "Österreichs Breitbandnachfragedefizit," WIFO Studies, WIFO, number 61509, April.
    18. Xu Bai & Jinxi Wu & Yun Liu & Yihan Xu, 2020. "Research on the impact of global innovation network on 3D printing industry performance," Scientometrics, Springer;Akadémiai Kiadó, vol. 124(2), pages 1015-1051, August.
    19. Taleb, Nassim Nicholas, 2009. "Errors, robustness, and the fourth quadrant," International Journal of Forecasting, Elsevier, vol. 25(4), pages 744-759, October.
    20. Howell, Bronwyn, 2008. "The Role of Price Structure in Telecommunications Technology Diffusion," Working Paper Series 4011, Victoria University of Wellington, The New Zealand Institute for the Study of Competition and Regulation.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:ijmpcx:v:19:y:2008:i:10:n:s0129183108013114. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/ijmpc/ijmpc.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.