Yn(n=2-8)团簇吸附CO2的密度泛函理论研究

运用密度泛函理论， 研究了CO2在Yn (n=2-8) 团簇表面的吸附结构和电子性质。结果表明：CO2吸附于 Yn (n=2-8)团簇表面时，线型的分子结构畸变为三角形构型。YnCO2表现出了较大的吸附能 (大于3eV)。吸附使体系的能隙表现出了奇偶振荡效应。吸附后，C-O键伸长，C原子由电子施体变为受体，O原子所带电子数也显著增加。在所有尺寸中，Y4CO2 、Y6CO2稳定性最好。

Density function theory study of the adsorption of CO2 on Yn (n=2-8) clusters

A density function theory calculation was performed to study the structures and electronic properties of YnCO2 (n=2-8) clusters. The results show that the linear structure of free CO2 molecule is distorted as the triangle structure. The YnCO2 (n=2-8) species exhibit large adsorption energies (above 3eV), as well as the even-odd oscillation effects of the energy gap.The C-O bond length becomes longer after adsorption. The C atoms accept more electrons compared to the donor of the free CO2 molecules, and the amounts of the accepted electrons of O atoms increase clearly. Both Y4CO2 and Y6CO2 exhibit relatively higher stability.