CAJ | 학술논문

采用分子动力学方法计算了单个砷原子在砷化镓(001)β2(2×4)富砷表面迁移的势能面，研究了砷原子在该表面上的迁移行为。结果表明，在该表面存在一部分低能量的吸附位和一条平行于砷二聚体的迁移路径。且在这条迁移路径中，砷原子迁移所需要跃过的势垒均小于0.6 eV.因此在常温情况下，砷原子有可能在这条迁移路径中聚合成团簇。
채용분자동역학방법계산료단개신원자재신화가(001)β2(2×4)부신표면천이적세능면，연구료신원자재해표면상적천이행위。결과표명，재해표면존재일부분저능량적흡부위화일조평행우신이취체적천이로경。차재저조천이로경중，신원자천이소수요약과적세루균소우0.6 eV.인차재상온정황하，신원자유가능재저조천이로경중취합성단족。
The potential energy surface for the migration of an extra As atom on the GaAs(001) β2(2 × 4)surface was mapped out to study the diffusion behaviors of As atom by performing molecular dynamics simulations. The results show that there existed some lower-energy sites and one possible pathway paralleling to the As dimers in this sur-face for the adsorption and diffusion of an extra As atom, and the energy barrier for the diffusion of As atom was less than 0. 6 eV in the pathway. Therefore, the As atoms are likely to form clusters in the pathway at ambient tem-perature.