【摘要】 采用密度泛函理论中的B3LYP方法,对In_nNa_m和In_nNa_m⁺（n+m≤5;m,n≠0）混合团簇的所有可能构型进行了优化,并作了频率计算.结果表明:较大团簇大多是由较小团簇生长而来的,In₃Na₂团簇有较为丰富的异构体,绝大多数阳离子团簇的稳定结构与其中性稳定结构是相似的;中性团簇基态结构的平均结合能和能隙随Na原子个数变化的趋势基本一致;InNa₃和In₃Na₂的垂直电离能和绝热电离能的差别较大;团簇中的Na原子容易失去电子,而In原子倾向于得到电子.更多还原

【Abstract】 Structures and vibration frequencies of In_nNa_m and In_nNa_m⁺ （n+m≤5;m,n≠0） clusters were studied by using Density Functional Theory.The result shows that larger clusters are composed of smaller clusters.There are more isomers of In₃Na₂ clusters.Structures of most cationic clusters are similar to structures of neutral clusters.The variation trend,of average binding energy and energy gap of the most stable structures for neutral clusters is similar.Vertical ionization potential and adiabatic ionization potential are markedly different of InNa₃ and In₃Na₂ clusters.Sodium likely miss electrons,but Indium easy obtain electrons,in In_nNa_m and In_nNa_m⁺ （n+m≤5;m,n≠0） clusters.更多还原