中国物理B ›› 2008, Vol. 17 ›› Issue (9): 3336-3342.doi: 10.1088/1674-1056/17/9/032
卢章辉, 曹觉先
Lu Zhang-Hui(卢章辉) and Cao Jue-Xian(曹觉先)†
摘要: Based on the density-functional theory, this paper studies the geometric and magnetic properties of Ti$_{n}$O ($n$=1--9) clusters. The resulting geometries show that the oxygen atom remains on the surface of clusters and does not change the geometry of Ti$_{n}$ significantly. The binding energy, second-order energy differences with the size of clusters show that Ti$_{7}$O cluster is endowed with special stability. The stability of Ti$_{n}$O clusters is validated by the recent time-of-flight mass spectra. The total magnetic moments for Ti$_{n}$O clusters with $n$=1--4, 8--9 are constant with 2 and drop to zero at $n$=5--7. The local magnetic moment and charge partition of each atom, and the density of states are discussed. The magnetic moment of the Ti$_{n}$O is clearly dominated by the localized 3d electrons of Ti atoms while the oxygen atom contributes a very small amount of spin in Ti$_{n}$O clusters.
中图分类号: (Spectroscopy and geometrical structure of clusters)