Citation: NIE Jing, LU Zhang-Hui, YAO Jun, GUI Tian, CHEN Xiang-Shu. Structural, Electronic and Magnetic Properties of Ti_nO₂ and Ti_nO₂^-(n=1-10) Clusters[J]. Acta Physico-Chimica Sinica, ;2013, 29(07): 1433-1440. doi: 10.3866/PKU.WHXB201304272 shu

Structural, Electronic and Magnetic Properties of Ti_nO₂ and Ti_nO₂^-(n=1-10) Clusters

NIE Jing ¹ ,
LU Zhang-Hui ^1, ,
YAO Jun ² ,
GUI Tian ¹ ,
CHEN Xiang-Shu ^1,

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 Date: 31 January 2013
Available Online: 27 April 2013
Fund Project: 国家高新技术研究发展计划(863)(2012AA03A609) (863)(2012AA03A609) 国家自然科学基金(21103074) (21103074) 江西省教育厅科技项目(GJJ12190) (GJJ12190)

The structural, electronic, and magnetic properties of Ti_nO₂ and Ti_nO₂^-(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 Ti_n clusters and do not change the geometry of Ti_n much. The two oxygen atoms exist in the vicinity of Ti_nO₂ clusters, exhibiting an O-Ti-O connection in Ti_nO₂. The geometries of the lowest-energy neutral and anionic clusters are similar. Stability analyses reveal that Ti_nO₂ 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 Ti_nO₂ clusters. Antiferromagnetic ordering is dominant in the two systems. The magnetic moment of Ti_nO₂ is clearly dominated by the localized 3d electrons of Ti atoms, and the two oxygen atoms contribute a very small amount of spin in Ti_nO₂ clusters.
- Density functional theory,
- Cluster,
- Stability,
- Magnetism,
- Orbital hybridization
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Structural, Electronic and Magnetic Properties of TinO2 and TinO2- (n=1-10) Clusters

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Structural, Electronic and Magnetic Properties of Ti_nO₂ and Ti_nO₂^-(n=1-10) Clusters