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Citation: NG Xiao-Xia, DU Ji-Guang, JIANG Gang. Structures and Stabilities of Pb_mTe_n (m+n≤6) Clusters[J]. Acta Physico-Chimica Sinica, ;2010, 26(06): 1669-1675. doi: 10.3866/PKU.WHXB20100538 shu

Structures and Stabilities of Pb_mTe_n (m+n≤6) Clusters

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China

Received Date: 7 January 2010
Available Online: 9 April 2010

Density functional theory (DFT) with the B3LYP method and the SDDbasis set was selected to investigate small PbmTen (m+n≤6) clusters. The geometrical structures, average binding energy per atom (Eb), dissociation energy (△Ed), and the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were analyzed. An analysis of the average binding energy per atom and the dissociation energies indicate that the Pbn and Pb-rich clusters are respectively more stable than the Ten and Te-rich clusters. The HOMO-LUMO gaps of the studied PbmTen clusters are evidently moderate and within 1.87-3.55 eV, suggesting semiconductor-like behavior. PbTe clusters are more stable than the other mixed clusters.
- Density functional theory,
- PbmTen clusters,
- Geometrical structure,
- Average binding energy per atom,
- HOMO-LUMO gap,
- Dissociation energy
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Structures and Stabilities of PbmTen (m+n≤6) Clusters

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通讯作者: 陈斌, bchen63@163.com

Structures and Stabilities of Pb_mTe_n (m+n≤6) Clusters