原子与分子物理学报2018，Vol.35Issue(3)：435-440,6.DOI:10.3969/j.issn.1000-0364.2018.03.012
Sc修饰Si@Al12团簇吸附CO的第一性原理研究
First principle study of CO adsorption on Sc－coated Si@Al12 cluster
摘要
Abstract
The adsorption of CO molecules on Sc－coated Si@Al12 cluster was studied using generalized gradient approximation within density functional theory.The results show that the Sc atom prefers to occupy the hollow site on Si@Al12 cluster.The Sc atom in ScSi@Al12 cluster can adsorb up to seven CO molecules with the average adsorption energies between 0.990 and 1.602 eV.The gravimetric density of CO in ScSi@Al12· 7CO is up to 33.07％,indicating that the Sc－coated Si@Al12 cluster may be used as filter to eliminate the CO molecules.关键词
密度泛函理论/电子性质/吸附能Key words
Density functional theory/Electronic properties/Adsorption energy分类
数理科学引用本文复制引用
黄海深,杨金富,吴波,高钦翔,李平,杨秀德..Sc修饰Si@Al12团簇吸附CO的第一性原理研究[J].原子与分子物理学报,2018,35(3):435-440,6.基金项目
国家自然科学基金(11304410) （11304410）
贵州省科技研究基金(科合 J 字2014 [2170 ]) （科合 J 字2014 [2170 ]）
贵州省联合基金项目(黔科合 LH 字[2015]7025) （黔科合 LH 字[2015]7025）
遵义市重点实验室项目(省市科合[2015] 55) （省市科合[2015] 55）
