摘要
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。
Eight stable germanium clusters were acquired from Ge7 with molecular graphics and the optimizations and vibrational frequencies were carried out by B3LYP density function. When these isomers are designed, the germanium atoms could be in three-fold, four-fold or five-fold. By comparing the total energies of different isomers, the most stable model of Ge7 is D5h. The structures with more high fold atoms are more stable.
基金
优秀国家重点实验室基金项目(20023001)
