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Diffusion of an Extra Ga Atom in GaAs(001)(2*4) Rich-As Surface
?Kun Li ,Bi-cai Pan*
Author NameAffiliationE-mail
?Kun Li College of Physics and Engineering, Qufu Normal University, Qufu 273165, China  
Bi-cai Pan* Hefei National Laboratory for Physical Sciences at Microscale, Department of Physics, University of Science and Technology of China, Hefei 230026, China ?bcpan@ustc.edu.cn  
Abstract:
The potential energy surface for the migration of an extra Ga atom on the GaAs(001) β2(2×4) surface 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 datMoreover, 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.
Key words:  Surface, Adsorption, Diffusion of an atom, Molecular-dynamics simulation
FundProject:中国科学院百人计划
Diffusion of an Extra Ga Atom in GaAs(001)(2*4) Rich-As Surface
李坤,潘必才*
摘要:
采用键序势计算了单个镓原子在GaAs(001) fi2(2£4)富砷表面的迁移的势能面,发现了一些低能量的吸附位,这些吸附位与实验观测的结果一致. 同时也发现了多个可能的迁移路径,并根据迁移路径上的相对能量指出单个镓原子更优先在表面上平行于砷二聚体的两条路径上迁移. 这一结果可由吸附的镓原子所导致的应变予以理解. 此外,有限温度下单个镓原子迁移的动力学模拟结果支持了所计算的势能面.
关键词:  表面,吸附,原子迁移,分子动力学模拟
DOI:10.1088/1674-0068/21/01/69-75
分类号: