摘要
本文采用密度泛函理论的广义梯度近似,研究了Sc原子修饰的Si@Al_(12)团簇与CO分子之间的相互作用.结果显示:Sc原子倾向于以穴位的形式吸附于Si@Al_(12)团簇表面;Sc周围最多可以吸附7个完整CO分子,CO的平均吸附能处于0.990~1.602 eV之间;Sc Si@Al_(12)·7CO团簇中CO质量分数可达33.07%,有望作为CO气体过滤材料.
The adsorption of CO molecules on Sc-coated Si@Al（12） 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@Al（12） cluster. The Sc atom in Sc Si@Al（12） 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 Sc Si@Al（12）·7 CO is up to33. 07%,indicating that the Sc-coated Si@Al（12） cluster may be used as filter to eliminate the CO molecules.
作者
黄海深
杨金富
吴波
高钦翔
李平
杨秀德
HUANG Hai-Shen;YANG Jin-Fu;WU Bo;CAO Qin-Xiang;LI Ping;YANG Xiu-De(School of Physics and Electronic Science,Zunyi Normal College,Zunyi 563002,China;School of Physics,Beijing Institute of Technology,Beijing 100081,China;School of Marine Science and Technology,Northwestern Polytechnical University,Xi＇an 710072,China;Clean Energy Research Institute,Southwest University,Chongqing 400715,China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第3期435-440,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11304410)
贵州省科技研究基金(科合J字2014[2170])
贵州省联合基金项目(黔科合LH字[2015]7025)
遵义市重点实验室项目(省市科合[2015]55)
关键词
密度泛函理论
电子性质
吸附能
Density functional theory
Electronic properties
Adsorption energy
