中文摘要：

我们起始的阶段上的现在的全面第一原则的计算原文如此由 2H-SiC (001 ) 上的原子氧的氧化出现。为了在 2H-SiC (001 ) 学习氧加入的动力学，出现，我们调查了氧原子和 SiO ₂ 成核的吸附和散开。吸附地点，相应于为孤立的广告原子的势能表面(足) 的本地最小，在不同地点通过广告原子绑定精力的比较研究被识别。我们发现桥(siloxane ) 地点被喜欢甚于另外的吸附地点。在为进这个地点的氧插入的 0K 没有精力障碍。当在二个吸附地点之间跳时，广告原子不得不克服的散开精力障碍是计算的。硅石成核的前提被由于和附近的广告原子的相互作用计算氧原子绑定精力的修正调查。

英文摘要：

We present comprehensive first-principles calculations on the initial stages of SiC oxidation by atomic oxygen on the 2H-SiC（001） surface. In order to study the kinetics of oxygen incorporation at the 2H-SiC（001） surface, we investigated adsorption and diffusion of oxygen atoms and SiO2 nucleation. The adsorption sites, corresponding to the local minima of the potential energy surface （PES） for isolated adatoms, were identified through a comparative study of the adatom binding energy at different locations. We found that the Bridge （siloxane） site is preferred over other adsorption sites. There is no energy barrier at OK for oxygen insertion into this site. The diffusion energy barriers that the adatom has to overcome when jumping between two adsorption sites were calculated. The premises of silica nucleation were investigated by calculating the modifications of the oxygen atom binding energy due to the interaction with neighboring adatoms.