采用基于密度泛函理论的第一性原理计算方法系统地对Aun(n≤8)吸附在MgO(001)表面的结构进行了详细的研究.分别给出了气相的Aun(n≤13)和吸附在MgO表面的Aun(n≤8)团簇的最稳定结构,比较了这两种情况下,Aun在结构、平均键长和磁矩方面的区别.结果表明,气相的Aun,在n≤13时团簇均为平面结构,而Aun吸附在MgO(001)表面上之后,从AU7就开始出现从平面结构向立体结构转变.吸附在MgO(001)表面上的Aun团簇在较小尺寸就发生二维到三维结构转变的原因可能是An键长与MgO(001)表面的晶格失配造成的.吸附在MgO(001)表面的团簇因受到表面极化而使得团簇上电荷分布发生变化,但是表面衬底和团簇之间的电荷转移量很小.
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