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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 ,以及它对金刚石表面电学性质的影响
The surface of hydrogen-adsorbed diamond (0 0 1) was studied by the first-principles method and the surface configuration of hydrogen-adsorbed diamond was calculated. By analyzing the changes of the charge distribution before and after adsorption, it was found that the surface charge of diamond (0 0 1) Transfer to H atom, indicating that the surface of hydrogen-adsorbed diamond is negatively charged.The microscopic mechanism of this phenomenon and its effect on the electrical properties of diamond surface are analyzed