Citation: BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu. Geometries, Electronic and Magnetic Properties of TbSi_n (n=2-13) Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 39-46. doi: 10.3866/PKU.WHXB20110114 shu

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

1.
Institute of Computational Materials Science, Henan University, Kaifeng 475004, Henan Province, P. R. China

Received Date: 20 August 2010
Available Online: 26 November 2010
Fund Project: 国家自然科学基金(10804027, 11011140321)资助项目 (10804027, 11011140321)

The geometries, stability, and electronic and magnetic properties of TbSi_n (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 TbSi_n (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.
- Density functional theory,
- TbSin cluster,
- Stability,
- Magnetic moment
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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