W_nSi_2^(0,±)(n=1～5)团簇结构与光谱的理论研究  

Theoretical studies on structure and spectrum of W_nSi_2^(0,±)clusters

作　　者：张秀荣[1] 刘小芳[2] 康张李[2] 

机构地区：[1]江苏科技大学高等教育研究所,镇江212003 [2]江苏科技大学数理学院,镇江212003

出　　处：《原子与分子物理学报》2010年第5期869-877,共9页Journal of Atomic and Molecular Physics

基　　金：江苏省高校基金(2005QT010J)

摘　　要：利用密度泛函理论(DFT)在B3LYP/Lanl2dz水平上对W_nSi_2^(0,±)(n=1～5)团簇的各种可能构型进行了几何结构优化,预测了各团簇的基态结构.并对基态构型的平均结合能、能隙、红外光谱及拉曼光谱进行了系统的理论分析.结果表明:W_nSi_2^(0,±)(n=2～5)团簇的基态结构及亚稳态结构中的Si-Si原子不成键,W_5S_2^(0,±)团簇的基态构型与W_7团簇的基态构型相似,W_3Si_2^+团簇的基态构型与W_5^(0,±)团簇的基态构型相似;W_5Si_2^-团簇是比较理想的复合材料;W_nSi_2^(0,±)(n=1～5)团簇的所有IR吸收峰都属于红外光谱中的指纹区的特征吸收区域;除W_4Si_2^-团簇外,其它团簇都具有非刚性特性.Possible geometrical structures of WnSi2^0,± （n= 1-5）clusters have been optimized by using the density functional theory at the B3LYP/LANL2DZ level. For the ground state structures, the averaged binding energies, HOMO-LUMO gaps, IR and Raman spectrum are analyzed. The calculated results show： All the Si--Si bond is inexistent in the ground state and metastable state structures of WnSi2^0,± （n =2-5）clusters. The ground-state structure of W5Si2^0,± is similar to W7 cluster,and W3Si＋ is similar to W5^0,±~＇~ cluster. W5Si2- is an ideal composite material in WnSi2^0,±（n=1-5）clusters. All the IR absorption peaks in infrared spectra are belong to the fingerprints the characteristic absorption region area in WnSi2^0,±. In addition to W4Si2- cluster, the other dusters have non-rigid characteristics.

关 键 词：WnSi2^0 ±团簇 结构与光谱 密度泛函理论 

分 类 号：O561.1[理学—原子与分子物理]