Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (01): 39-46.doi: 10.3866/PKU.WHXB20110114

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Geometries, Electronic and Magnetic Properties of TbSin (n=2-13) Clusters

BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu   

  1. Institute of Computational Materials Science, Henan University, Kaifeng 475004, Henan Province, P. R. China
  • Received:2010-08-20 Revised:2010-10-05 Published:2010-12-31
  • Contact: ZHAO Gao-Feng E-mail:zgf@henu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10804027, 11011140321).

Abstract:

The geometries, stability, and electronic and magnetic properties of TbSin (n=2-13) clusters were systematically investigated using relativistic density functional theory (DFT) within the generalized gradient approximation. The average binding energies, dissociation energies, charge transfer, the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) gaps, Mulliken populations (MP), and magnetic properties were calculated and were discussed. The TbSin (n=2-13) clusters do not form encapsulated structures at n=10. We conclude that the stability of TbSin is consistent with the encapsulated geometric structure and also with the inherent electronic stabilization. Furthermore, results of the calculated Mulliken populations show that the charge always transfers from Tb to Si. The magnetic moment is largely located on Tb and is mainly populated by f-block electrons. The f electrons are very localized and to a large extent not responsible for chemical bonding. The partial density of states (PDOS) of TbSi10 shows that there is strong sp hybridization between Tb and Si.

Key words: Density functional theory, TbSin cluster, Stability, Magnetic moment

MSC2000: 

  • O641