摘要
为 GaAs (001 ) 上的一个额外的 Ga 原子的迁居的势能表面 2 (2 ??? ㈠？？
The potential energy surface for the migration of an extra Ga atom on the GaAs（001） β2（2×4） surfuce was mapped out by performing calculations at the level of analytical bond-order potential. Based on this calculations, we found some lower-energy sites for the adsorption of an extra Ga atom in the surface, which were in agreement with the experimental data. Moreover, many possible pathways for an extra Ga atom diffusing in this surface were revealed. According to the relative energies of the possible pathways, the individual Ga adatoms preferably keep their diffusion in two pathways parallel to the As dimers. This result can be understood using the strain caused by the diffusing Ga atom in the pathways. In addition, the simulated kinetic processes of the extra Ga atom diffusing in different pathways at finite temperatures support the prediction from our calculated potential energy surface.
基金
ACKNOWLEDGMENTS This work was supported by the Fund of University of Science and Technology of China, the Fund of Chinese Academy of Science, and the National Natural Science Foundation of China （No.50121202 and No.60176024）.
