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基于第一性原理广义梯度近似的方法(GGA)对比研究了甲烷分子在多孔硅(110)不同位置分布的圆孔表面物理极化特征。计算结果表明:相邻孔的位置分布及其内部吸附的甲烷分子间的作用会影响甲烷在圆孔表面的吸附特征。吸附后甲烷的C-H键布局增加,C-H键长变化很小,圆孔表面硅原子的少量电子转移至甲烷,甲烷成键轨道的态密度的离域性增加。同时发现单个甲烷分子在竖直分布圆孔表面吸附时,甲烷吸附能较大而且系统的结构相对稳定。
Based on the first-principle generalized gradient approximation method (GGA), the physical polarization characteristics of circular pores distributed on different positions of porous silicon (110) are studied. The results show that the distribution of adjacent pores and the intermolecular methane molecules adsorbed by methane affect the adsorption characteristics of methane on the surface of circular holes. After adsorption, the C-H bond layout of methane increased, and the bond length of C-H changed very little. A small amount of electrons of the silicon atom on the surface of the circular hole were transferred to the methane, and the densification of the density of methane bonding orbitals increased. At the same time, it was found that when a single methane molecule adsorbed on the vertical distribution hole surface, the methane adsorption energy was relatively large and the structure of the system was relatively stable.