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利用Tersoff势函数,对300K时初始入射动能为0.03eV的单个Si原子从6个不同位置轰击Si(001)2×1重构表面的动力学过程进行了模拟.分析了入射Si原子的动能变化、势能变化以及其运动轨迹.结果表明:入射原子与表面原子相互作用几个皮秒后即可进入稳定位置,其与基底原子的结合能最大可以达到2.99eV;从位置1,2,3,4入射的原子不能使基底表面的二聚体键断开,而从位置5和位置6入射时,表面二聚体键的断开在入射原子与基底表面原子发生相互作用几十飞秒后即可完成.
Using the Tersoff potential function, the kinetics of Si (001) 2 × 1 reconstructed surface bombarding Si (001) 2 × 1 at six different positions for a single Si atom with an initial incident energy of 0.03eV at 300K were simulated. The kinetic energy changes of incident Si atoms , The change of potential energy and its motion trajectory.The results show that the incident atom can enter the stable position after several picoseconds interactions with the surface atoms and the binding energy to the substrate atoms can reach 2.99eV at the maximum; 4 incident atoms can not make the surface of the substrate dimer bond breaking, and from the location 5 and position 6 incidence, the surface of the dimer bond breaking in the incident atoms and the substrate surface atomic interaction dozens of femtoseconds after Can be completed.