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 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.
Received: 20 December 2007
Revised: 21 February 2008
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of 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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