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Ab Initio Molecular Dynamics Study of Al, Ga and Si Adsorption on the Si(001) Surface

Published online by Cambridge University Press:  21 February 2011

T. Yamasaki ,
M. Ikeda ,
Y. Morikawa  and
K. Terakura
T. Yamasaki
Affiliation:
Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-01, Japan
M. Ikeda
Affiliation:
Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-01, Japan
Y. Morikawa
Affiliation:
Institute for Solid State Physics, University of Tokyo, Roppongi, Minato-ku, Tokyo 106, Japan
K. Terakura
Affiliation:
Institute for Solid State Physics, University of Tokyo, Roppongi, Minato-ku, Tokyo 106, Japan Joint Research Center for Atom Technology, National Institute for Advanced Interdisciplinary Research, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan
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Abstract

The adsorption of Al, Ga and Si on the Si(001) surface is studied by the ab initio molecular dynamics (Car-Parrinello) method based on the norm-conserving pseudopotential. In the stable structures obtained for half mono-layer coverage( ө = 1/2), these ad-atoms form dimers, but the dimer configurations are different. Al and Ga atoms form parallel dimers whose dimerization direction is parallel to that of substrate Si-dimers, while adsorbed Si atoms form (dense) orthogonal dimers. The electronic origin of the difference in the stable configurations among Al, Ga and Si ad-atoms is analyzed by calculating the local density of states (LDOS) of each atom.

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References

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