摘要
对Aln团簇与O2桥吸附的机理进行了量子化学研究,从而确定Aln团簇与O2桥式吸附的可行性.利用Becke型三参数密度泛函模型,采用Lee-Yang-Parr泛函,在6-31++g(d,p)基组条件下对所有结构进行优化,确定所有构型均无虚频率的情况下,得到Aln团簇与O2桥式吸附的几何结构、稳定性、最高和最低占据轨道以及能隙、解离能、平均原子结合能和吸附能等相关参数.进而对AlnO2团簇(n=1~9)的稳定性进行研究,结果表明Al(nn=l^9)团簇都能很好的与O2吸附,Al2O2团簇具有最大的相对稳定性.
Theory research on the adsorption mechanism between Aln clusters and O2 have been done in this paper.The hybrid DFT approach utilizing Becke＇s three parameter exchange functional with Lee-Yang-Parr correlation functional（B3LYP） was used to optimize the geometries,analyze the frequencies and obtain the reaction energies of each stationary point.Using the results of the computation,we researched the stationary structures of the Aln and AlnO2 clusters,the HOMO and LUMO of these clusters,and the adsorption energy of these clusters.The results indicate that O2 can be adsorbed by Aln（n=l^9） easily and Al2O2 is more stable than other clusters.
出处
《河南科技学院学报（自然科学版）》
2011年第2期70-74,共5页
Journal of Henan Institute of Science and Technology(Natural Science Edition)
关键词
铝团簇
桥吸附
密度泛函理论
B3LYP
Aluminum clusters
bridge adsorption
density functional theory
B3LYP
