氢吸附金刚石(001)表面的第一性原理研究

Ab initio study of the hydrogen-adsorbed diamond (001) surface

采用第一性原理方法研究氢吸附的金刚石 (0 0 1 )表面 ,计算了氢吸附金刚石表面构型 .通过分析吸附前后空间电荷分布的变化 ,发现吸附H原子的金刚石 (0 0 1 )表面电荷向H原子转移 ,即表明氢吸附的金刚石表面带负电 .分析了这种现象的微观机制 。

The hydrogen adsorbed diamond (001) surface is studied by ab initio pseudopotential method. The bare and monohydride surface configurations are calculated. The alteration of the charge density redistribution of the monohydride surface shows the formation of the C—H bonding, which leads to electron transfer from carbon atoms in the surface layer to the absorbed H atoms. The mechanism of alteration for charge density redistribution is discussed, which provides a theoretical background for the previous experimental observations and the model of electrical properties of diamond surface.