【摘要】 利用Tersoff势和分子动力学方法研究了初始动能为500eV的硼粒子注入金刚石的微观行为.结果表明:单个500eV的硼原子注入后金刚石仍保持长程有序结构;表面层原子向内驰豫,邻近表达层的其他各层原子向外驰豫,表面层与近表层原子的间距减少了15%,而第2层原子与第3层原子之间的间距增加了1.5%;硼原子穿透到表面层下0.4nm处,然后再向表面扩散;表面层产生0.4MPa的压应力.更多还原

【Abstract】 Molecular dynamic simulations utilizing the Tersoff manybody potential were used to investigate the microscopic process of 500 eV boron single atom implantation into diamond lattice with a (001) 2×1 reconstructed surface. It shows that the longrange order of diamond lattic remains. The relaxation problems of surface and near surface of diamond (001) were also discussed: the outermost layer atoms relax inward, and other layers atoms relax outward, the distance between the outermost layer atoms and near surface atoms shortens by 15% compared with their original lattice sites. The stresses at surface are compressive, while they vary with the depth in a complex oscillatory. The results of the study are very useful for investigating the particle implantation into diamond.更多还原