First-principles calculations for titanium monoxide clusters TinO (n=1--9)
Lu Zhang-Hui(卢章辉) and Cao Jue-Xian(曹觉先)†
Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Institute of Modern Physics, Xiangtan University, Xiangtan 411105, China
Abstract Based on the density-functional theory, this paper studies the geometric and magnetic properties of TiO (=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 significantly. The binding energy, second-order energy differences with the size of clusters show that TiO cluster is endowed with special stability. The stability of TiO clusters is validated by the recent time-of-flight mass spectra. The total magnetic moments for TiO clusters with =1--4, 8--9 are constant with 2 and drop to zero at =5--7. The local magnetic moment and charge partition of each atom, and the density of states are discussed. The magnetic moment of the TiO is clearly dominated by the localized 3d electrons of Ti atoms while the oxygen atom contributes a very small amount of spin in TiO clusters.
Fund: Project supported by National
Natural Science Foundation of China (Grant No 10674113), Program for
New Century Excellent Talents in University of China (Grant No
NCET-06-0707), Foundation for the Author of National Excellent
Doctoral Dissertation of China
Cite this article:
Lu Zhang-Hui(卢章辉) and Cao Jue-Xian(曹觉先) First-principles calculations for titanium monoxide clusters TinO (n=1--9) 2008 Chin. Phys. B 17 3336
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