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

Z. G. Wang and X. T. Zu ()
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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;

Surface Review and Letters (SRL), 2006, vol. 13, issue 04, 365-368

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.

Keywords: First principles; Ba; Si(001) surface; adsorption (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0218625X06008323

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