金刚石（100）表面dimer重构的分子动力学模拟

利用分子动力学模拟（MDS）研究了金刚石（100）表面的重构特性．模拟中采用Brenner导出的多体参数化势模拟系统特性，并采用Langevin分子动力学方法模拟系统的退火过程．结果表明，对dimer重构的金刚石（100）表面进行弛豫，得到稳定的C（100）-（2×1）重构基态结构．该结构为对称dimer结构，其中dimer键长1．38A，计算得到的重构能为-3．02eV／dimer，与ab initio方法计算结果及实验结果都符合较好．

Molecular Dynamics Simulation of Dimer Reconstruction on(100)Surfaces of Diamond

The reconstruction properties of diamond （100） surfaces were studied using Molecular Dynamics Simulation（MDS） method. A realistic muhibody parameterized potential developed by Brenner was used in the simulations, and Langevin molecular dynamics was used to simulate the annealing process of the system under study. The results indicate that a steady ground state reconstruction structure will be gotten after relax the dimer reconstructed diamond （100） surfaces. The structure is symmetric with bond length of 1. 38A, and the calculated reconstruction energy is -3.02 eV/dimer. These are accord with the ab initio results and the experimental results.