Density functional theory study on Ti n La（ n =1—7） clusters

The geometrical structures of Ti n and Ti n La（ n =1—7） clusters are optimized by using density functional theory（B3LYP） and LANL2DZ basis sets, and the vibrational frequency and electronic properties are calculated. The effect of La atom on the pure Ti n clusters is discussed by analyzing the changes of average bond length, binding energy, HOMO-LUMO gaps, and magnetic moments between Ti n La and Ti n clusters. Furthermore, the reason of the changes caused by La atom is also studied.