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采用基于原子嵌入方法的模型势,通过静态计算和分子动力学方法系统地研究了fcc金属(001)表面吸附二聚物的自扩散现象,除了一般的交换机制和跳跃机制外,还观察到了一些新的扩散机制,例如:复杂(旋转)交换、协同跳跃及协同交换机制等.在此基础上讨论了不同金属表面吸附二聚物自扩散的特点,不同的金属表面不仅主导的扩散机制不同,而且交换机制的机理也不同.
Adopting the model potential based on atomic insertion method, the self-diffusion phenomenon of adsorbed dimer on fcc metal (001) surface has been systematically studied by static calculation and molecular dynamics method. In addition to the general exchange mechanism and jumping mechanism, some New diffusion mechanisms, such as complex (rotating) exchange, cooperative jump and cooperative exchange mechanism, etc. Based on this, we discuss the characteristics of self-diffusion of dimers adsorbed on different metal surfaces. Different metal surfaces not only dominate the diffusion mechanism, And the mechanism of the exchange mechanism is also different.