甲烷在硅(110)圆孔表面物理吸附特征的对比（英文）  

Comparative Study of Physical Adsorption Characteristics of CH_4 on Circular Pore Surface of Porous Silicon(110)

作　　者：龚安[1] 炎正馨[1] 田玉仙[1] 陈倩[1] 廖谦[1] 闫东芝[1] 

机构地区：[1]西安科技大学,陕西西安710054

出　　处：《材料科学与工程学报》2016年第2期257-264,共8页Journal of Materials Science and Engineering

基　　金：National Natural Science Foundation of China(11404257;11405127);Science and Technology Department of Shaanxi Province Natural Science Foundation(2015JM1027)

摘　　要：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。Physical polarization characteristics of CH4 molecules on different distribution circular pore of porous silicon（110）surface were contrastively evaluated by using first-principles DFT-GGA methods.Calculation results exhibit that adjacent pores distribution and the CH4 molecules within them have obvious effect on the physical adsorption characteristic of CH4 molecule adsorbing on circular pore surface of Si（110）.Mulliken population of C-H bond from CH4 increases distinctly,C-H bond length changes slightly and a small account of electrons from pore surface of Si substrate transfers to CH4 molecule absorbed.And the electron delocalizability of CH4 bonding orbits＇ density of states increased clearly.Meanwhile,we find the adsorption system that one CH4 molecule adsorbed on the vertical distribution circular pores surface is relatively stable by contrastively analyzing the change of adsorption energy,bond structure,Mulliken population and density of states in different adsorption systems.

关 键 词：甲烷分子 物理吸附 多孔硅 圆孔表面 第一性原理 

分 类 号：O561.1[理学—原子与分子物理]