低能粒子轰击(001)2×1表面重构金刚石的计算机模拟

Investigation of Low Energy Bombardment on Diamond (001) 2×1 Reconstruction Surface

利用Tersoff势和分子动力学方法研究了初始动能为500eV的硼原子注入金刚石的微观行为.结果表明:硼注入后产生温度为5000K的热峰,其寿命为0.18ps;同时产生了半径为0.45nm的局部非晶化区域,三重配位原子数占该区域原子数的7%.硼原子以B〈110〉分裂间隙的形式存在于金刚石结构中.

Molecular dynamic simulations were performed to investigate the microscopic process when a 500 eV boron atom is implanted into a diamond lattice with (001) 2×1 reconstructed surface by using the Tersoff many-body potential. The relationship of the mean coordination number of the sample via time was calculated. The variations of temperature and lifetime of thermal spike created by the implantation were (evaluated), whose values of thermal spike and thermal lifetime are 5 000 K and 0.18 ps respectively. B implantation leads to the partial amorphization of a radius 0.45 nm. The formation of B〈110〉 split interstitial composed of projectile and lattice atom (B^C) was discussed.