原子与分子物理学报2017，Vol.34Issue(3)：453-459,7.DOI:10.3969/j.issn.1000-0364.2017.03.013
Yn(n=2-8)团簇吸附CO2的密度泛函理论研究
Density function theory study of the adsorption of CO2 on Yn (n=2-8) clusters
摘要
Abstract
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.关键词
Yn团簇/CO2吸附/电子性质/密度泛函理论Key words
Yn clusters/CO2 adsorption/Electronic properties/Density functional theory分类
化学化工引用本文复制引用
孟江,李淑萍..Yn(n=2-8)团簇吸附CO2的密度泛函理论研究[J].原子与分子物理学报,2017,34(3):453-459,7.基金项目
西藏自治区自然科学基金(2016-ZR-15-23) （2016-ZR-15-23）
高原生态环境下生物微纳传感器及检测技术研究科研创新团队项目 （）
西藏民族大学校内重大项目培育计划项目(12myZP02) （12myZP02）
