Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (07): 1433-1440.doi: 10.3866/PKU.WHXB201304272

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Structural, Electronic and Magnetic Properties of TinO2 and TinO2- (n=1-10) Clusters

NIE Jing1, LU Zhang-Hui1, YAO Jun2, GUI Tian1, CHEN Xiang-Shu1   

  1. 1 Jiangxi Inorganic Membrane Materials Engineering Research Centre, College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang 330022, P. R. China;
    2 Unit 61135 of General Staff Department, Beijing 100082, P. R. China
  • Received:2013-01-31 Revised:2013-04-26 Published:2013-06-14
  • Contact: LU Zhang-Hui, CHEN Xiang-Shu E-mail:luzh@jxnu.edu.cn;cxs66cn@jxnu.edu.cn
  • Supported by:

    The project was supported by the National High Technology Research and Development Program of China (863) (2012AA03A609), National Natural Science Foundation of China (21103074), Jiangxi Provincial Education Department, China (GJJ12190), and Sponsored Program for Cultivating Youths of Outstanding Ability in Jiangxi Normal University, China.

Abstract:

The structural, electronic, and magnetic properties of TinO2 and TinO2- (n=1-10) clusters are studied using density functional theory with the B3LYP hybrid density functional. The calculated geometries show that the two dissociative oxygen atoms remain on the surface of pure Tin clusters and do not change the geometry of Tin much. The two oxygen atoms exist in the vicinity of TinO2 clusters, exhibiting an O-Ti-O connection in TinO2. The geometries of the lowest-energy neutral and anionic clusters are similar. Stability analyses reveal that TinO2 clusters are highly stable, especially TiO2 and Ti7O2 clusters. In addition, the ionization potentials, electron affinities, electron detachment energies, and energy gaps of the systems are carefully investigated. On the basis of their optimized structures, we discuss the magnetic properties of the two systems. Charge transfer occurs from Ti to O atoms, mainly between Ti-3d, Ti-4s, and O-2p orbitals of TinO2 clusters. Antiferromagnetic ordering is dominant in the two systems. The magnetic moment of TinO2 is clearly dominated by the localized 3d electrons of Ti atoms, and the two oxygen atoms contribute a very small amount of spin in TinO2 clusters.

Key words: Density functional theory, Cluster, Stability, Magnetism, Orbital hybridization

MSC2000: 

  • O641