【摘要】 采用密度泛函理论研究Al7和Al13团簇的原子特性.分析它们的离化势、电子亲和势、得失电子的能力,与碱金属(Li,Na,K,Rb)和卤素原子(F,Cl,Br,I)之间的结合能和电荷转移等参数.Al7团簇的性质与Li原子比较类似,它可以被看作是类Li的超原子.而Al13团簇则表现出比较复杂的性质,其具有比较好的得电子能力,但氧化能力弱于典型的卤素原子,同时失去电子的能力也比较强,很容易被氧化,它的性质与卤素原子差别比较大,不能被简单地看成"超卤素原子".更多还原

【Abstract】 The atomic properties of Al7 and Al13clusters were studied using density functional theory(DFT).Their ionization potential,electron affinity,the donate and accept electron power,the binding energy and charge transform with alkali metal(Li,Na,K,Rb)and halogen atoms(F,Cl,Br,I)were investigated.The behavior of Al7 was similar to Li atom and could be thought as a Li like superatom.Al13 cluster exhibited complicated behavior.It was a good electron accepter,but its oxidizing ability was weaker than those of halogen atoms.On the other hand,Al13 had a good donate electron power and was easy oxidized by halogen atoms.The properties of Al13 was much different from those of halogen atoms,so it could not be simply behaved as a super halogen atom.更多还原