原子与分子物理学报2016，Vol.33Issue(2)：268-272,5.DOI:103969/j.issn.1000-0364.2016.04.014
N2O在Yn(n=2-7)团簇表面的自然解离
The natural decomposition for N2O on Yn(n=2-7) clusters
摘要
Abstract
The electronic properties and geometry optimization related to adsorption mechanism of N2 O molecule on Yn(n=2-7) clusters have been studied with first -principle calculation. The results show that the N2O molecule dissociates on the Yn ( n =2 -7 ) surface without overcoming any energy barrier. The average bond length between Y-Y atoms of the corresponding host Yn cluster is elongated due to the N2 O adsorption, and the adsorption energy exhibits huge value ( 8 -10 eV ) . The exhibition of chemical activity varies along with the change of cluster size. Y6 N2 O complex has the biggest value of adsorption energy, as well as the highest chemi-cal stability.关键词
Yn团簇/N2O解离/电子性质/密度泛函理论Key words
Yn clusters/N2 O decomposition/Electronic properties/Density functional theory分类
化学化工引用本文复制引用
姜丽军,朱鹏程,尹登峰,何文辉..N2O在Yn(n=2-7)团簇表面的自然解离[J].原子与分子物理学报,2016,33(2):268-272,5.基金项目
山东省科技发展计划项目(2014GGX102006) （2014GGX102006）
