用分子图形软件设计出多种锗原子团簇Ge7的模型,并进行B3LYP密度泛函几何构型优化和振动频率计算,得到8种稳定的同分异构体结构。在锗原子团簇中,大部分原子以三、四、五配位成键。根据分子的总能量,最稳定的Ge7构型为D5h构型。Ge7稳定结构中高配位原子越多,构型越稳定。 A series of models of germanium atomic clusters Ge7 were designed by using molecular graphic software, and B3LYP density functional geometry optimization and vibrational frequency calculation were carried out. Eight stable isomeric structures were obtained. In germanium atomic clusters, most of the atoms are coordinated by three, four, five bonds. According to the total energy of the molecule, the most stable Ge7 configuration is the D5h configuration. Ge7 stable structure in the high coordination atoms, the more stable configuration.