氧原子在X@Al12 (X=C，Si，P+ )团簇吸附性质的研究

利用密度泛函理论了对X@Al12 (X=C, Si, P+)团簇吸附氧原子特性进行了研究，分别分析了氧原子在三个吸附位置(顶位置、桥位置和空位置)的氧原子吸附能，HOMO-LOMO能隙和电荷转移等性质。结果表明氧原子更倾向于吸附在空位位置。C@Al12和Si@Al12, P+@Al12 在对氧的吸附性质上比较接近。氧在X@Al12(X= C, Si, P+)的吸附性质与Al13−有显著不同。在Al13−O中O是倾向于以桥位形式吸附在Al13−上的。X@Al12(X=C, Si, P+)和Al13−的电子结构有着明显的差异，这导致了O在这些团簇表面不同的吸附形式，表明掺杂可以有效的改变团簇的性质。

tudy on the adsorption properties of oxygen on doped Al12 clusters

The adsorption properties of oxygen on doped Al12 clusters with C, Si and P+ atoms are investigated using density functional theory. The adsorption energy of three different sites of O (on-top, bridge and hollow form), HOMO-LUMO gap and charge transform are studied, respectively. Results show that O atom occupy the hollow site on the X@Al12 surfaces are energetically more preferable. Similar behavior of oxygen on C@Al12, Si@Al12 and P+@Al12 are found. Remarkably difference of adsorption properties is found between X@Al12 (X=C, Si, P+) and Al13−. O prefers to occupy the bridge site on Al13−. Different adsorption behavior of X@Al12(X=C, Si, P+) and Al13− stem from their different electronic structure. It implies that the properties of clusters can be alternated by doping with other atoms.