TinO2和TinO2-(n=1-10)团簇的几何结构、电子和磁性质

doi:10.3866/PKU.WHXB201304272

Abstract

Abstract:

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.

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

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

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

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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