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FIRST PRINCIPLES CALCULATIONS OF ADSORPTION AND DIFFUSION OFBaON A RECONSTRUCTEDSi(001) SURFACE

Author

Listed:
  • Z. G. WANG

    (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P. R. China)

  • X. T. ZU

    (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P. R. China;
    International Center for Material Physics, Chinese Academy of Sciences, Shengyang 110015, P. R. China)

Abstract

Adsorption and diffusion of a Ba adatom on a reconstructedSi(001) surface were studied using first principles density functional calculation. It was found that the lowest energetic configuration is that the Ba atom resides at the T3' (which is displaced along the$[\bar{1}10]$direction from the T3 site by ~ 0.26 Å). An anisotropic diffusivity ofBaon the reconstructed surface was found. The preferred direction of diffusion was the trough betweenSidimer rows.

Suggested Citation

  • Z. G. Wang & X. T. Zu, 2006. "FIRST PRINCIPLES CALCULATIONS OF ADSORPTION AND DIFFUSION OFBaON A RECONSTRUCTEDSi(001) SURFACE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 13(04), pages 365-368.
    • Handle: RePEc:wsi:srlxxx:v:13:y:2006:i:04:n:s0218625x06008323
    DOI: 10.1142/S0218625X06008323
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