金刚石延(111)面生长的第一性原理研究

利用密度泛函理论(DFT)对碳原子在镍(111)表面吸附结构进行了计算，得到了吸附能以及态密度 (density of state, DOS)分布，分析了吸附在镍(111)面的碳原子和金刚石(111)面的碳原子的分波态密度(PDOS)，结果表明吸附在镍表面的碳原子具有与金刚石表面碳原子相类似的电子结构特点，即两者都存在孤对的和成键的sp³杂化电子,进而发现吸附在镍表面的碳原子极易与金刚石表面相互作用形成稳定的类金刚石几何结构.关键词：密度泛函理论化学吸附电子结构金刚石生长

The ab-initio study of diamond growth on its (111) surface

The adsorption of carbon on Ni (111) surface is studied with density functional theory in this paper. The adsorption energy and density of states is calculated. We analyzed the density of states of carbon on diamond (111) surface and carbon adsorbed on Ni(111) surface, the result shows that they have similar electronic structure, namely, they both have nonbonding and bonding sp³ hybridized electrons. Furthermore, it is found that the carbon atoms on diamond (111) surface and those adsorbed on Ni(111) surface are prone to bonding and form a diamond-like structure.