安徽大学学报（自然科学版）2011，Vol.35Issue(6)：48-53,6.
氮、碳原子在X@ Al12(X=Al-,C,Si,P+)团簇吸附性质的研究
Study on the absorption properties of nitrogen and carbon atoms on X@Al12(X=Al-, C, Si, P+) clusters
摘要
Abstract
The absorption properties of nitrogen and carbon atoms on magic number clusters X@ A112(X= Al-, C, Si, P+) were investigated using density functional theory (DFT). Their structures, the Al-N and Al-C bond lengths, HOMO - LUMO gap, charges and binding energies were studied, respectively. The calculated results showed that both N and C atoms prefer to occupy the hollow site. Though X@ A112(X=A1-, C, Si, P+ ) were all stable, N and C atoms could be strongly bound on the surface of them. The absorption properties of neutral Al13 cluster were remarkably different from those of X@ A112(X=A1-, C, Si, P+) due to its unfilled electronic shell structure. The present work implied that the expected properties of the clusters could be modulated by doping the other atoms into them.关键词
X Al12(X=Al-,C,Si,P+)团簇/氮和碳原子/吸附/密度泛函理论(DFT)Key words
X@ Al12 (X = Al-, C, Si, P+ ) clusters/ nitrogen and carbon atoms/ absorption/ density function theory ( DFT)分类
数理科学引用本文复制引用
李永,卢其亮,孟俊伟,宋文君..氮、碳原子在X@ Al12(X=Al-,C,Si,P+)团簇吸附性质的研究[J].安徽大学学报（自然科学版）,2011,35(6):48-53,6.基金项目
安徽省自然科学基金资助项目(090414186) （090414186）
安徽省教育厅自然科学基金重点资助项目(KJ2010A029) （KJ2010A029）
安徽大学211工程学术创新团队基金资助项目 （）
