【摘要】 采用密度泛函理论中的B3LYP方法,对InnNam-(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:大多数较大团簇是由较小团簇生长而来的;InNa2-,InNa4-和In2Na2-团簇的基态结构较为稳定;团簇中的In原子有较强的得电子能力,而Na原子的得电子能力较弱或容易失去电子。更多还原

【Abstract】 Structures and vibration frequencies of InnNam-(n+m≤5;m,n≠0) clusters were studied by using Density Functional Theory.The result shows that most of larger clusters are composed of smaller clusters.The ground state structures of InNa2-,InNa4-and In2Na2-are more stable.Indium atoms have stronger ability of obtaining electrons,but Sodium atoms weaker or easily losing electrons,in InnNam-(n+m≤5;m,n≠0) clusters.更多还原