摘要
The density functional theory B3LYP/6-311g* method is used in the geometry optimization and frequency calculation on Si4X (X = Li, Be, B, C, N, O, F) clusters. The equi- librium structures of these clusters are quasi-trigonal bipyramidal structures with C2v symmetry. The periodicity of their thermal stabilities and vibration spectra has been discussed. The influence of the inserted second period element impurities for the structures and stabilities of the Si5 clusters have also been investigated.
The density functional theory B3LYP/6-311g* method is used in the geometry optimization and frequency calculation on Si4X (X = Li, Be, B, C, N, O, F) clusters. The equi- librium structures of these clusters are quasi-trigonal bipyramidal structures with C2v symmetry. The periodicity of their thermal stabilities and vibration spectra has been discussed. The influence of the inserted second period element impurities for the structures and stabilities of the Si5 clusters have also been investigated.
基金
This work was supported by the Foundation of Education Committee of Liaoning Province (990321076)
