PdSi_n(n=1～15)团簇电子结构与光谱性质的理论研究

Density Functional Theory Study of the Structural and Spectrum Properties for PdSi_n(n=1—15) Clusters

在卡里普索(CALYPSO)结构预测的基础上,采用密度泛函理论(DFT)B3LYP方法,优化得到PdSi_n(n=1~15)团簇的基态结构,对其电子性质、红外光谱和拉曼光谱进行了讨论.结果表明,PdSi_n(n=1~15)团簇的基态构型随n值的增大由平面结构向立体结构演化;当n≤4时,PdSi_n团簇的红外与拉曼活性在450~500 cm-1范围内表现较好,当n≥5时,PdSi_n团簇的红外与拉曼活性在50~500 cm^(-1)范围内表现较好.

The possible geometrical structure of the PdSin（n = 1—15） clusters were optimized with densityfunctional theory（DFT） approach at B3LYP level,based on the crystal structure analysis by particle swarm optimization（CALYPSO）. The electronic properties,infrared and Raman spectrum were also studied. The calculated results indicate that the most stable structures of PdSinclusters develop from planar to three-dimensional structure; when n≤4,vibrational frequencies are in a range of 450—500 cm-1; when n≥5,vibrational frequencies are in a range of 50—500 cm-1,the strong peak modes are found almost to be an breathing vibration of the Si atoms.