中国物理B ›› 2008, Vol. 17 ›› Issue (9): 3336-3342.doi: 10.1088/1674-1056/17/9/032

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First-principles calculations for titanium monoxide clusters TinO (n=1--9)

卢章辉, 曹觉先   

  1. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Institute of Modern Physics, Xiangtan University, Xiangtan 411105, China
  • 收稿日期:2007-12-20 修回日期:2008-02-21 出版日期:2008-09-08 发布日期:2008-09-08
  • 基金资助:
    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

First-principles calculations for titanium monoxide clusters TinO (n=1--9)

Lu Zhang-Hui(卢章辉) and Cao Jue-Xian(曹觉先)†   

  1. Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Institute of Modern Physics, Xiangtan University, Xiangtan 411105, China
  • Received:2007-12-20 Revised:2008-02-21 Online:2008-09-08 Published:2008-09-08
  • Supported by:
    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

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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.

关键词: TinO clusters, density functional theory, stability, magnetic moment

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.

Key words: TinO clusters, density functional theory, stability, magnetic moment

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 33.15.Ta (Mass spectra)