碳原子环对水分子吸附的第一性原理研究

First-Principles Studies of Water Adsorption on Carboatomic Ring

采用基于密度泛函理论的第一性原理,研究了碳原子环对水分子的吸附行为,比较了不同吸附位置下体系能隙、费米能以及吸收光谱的区别。研究结果表明,碳原子环上的水分子吸附只是物理吸附,且水分子吸附位置不同对体系的电学与光学性能产生显著影响。特别是水分子的吸附为放热过程,由于水分子吸附,使体系的能隙以及费米能级发生改变,将影响体系的物理化学性质。此基础上研究了体系的吸收光谱,计算结果发现,体系的吸收峰位置会随水分子吸附位置的改变而发生振荡移动。

The adsorption of water on carboatomic ring was investigated by using first principles of density functional theory. In different absorption site, the energy gap, Fermi energy and absorption spectrums of system were comparatively investigated. The results show that the adsorption of water on carboatomic ring is only physical adsorption, and the adsorption of water molecules in different positions greatly influences the electrical and optical proper- ties. Because the adsorption of water molecules is exothermic, the adsorption of water molecules leads to the change in the energy gap and Fermi energy which influence greatly the physical and chemical performance of the system. The op- tical absorption spectrums were also studied. It is found that absorption peak is changed in a oscillatory way with the change of adsorption position of water molecules.