Citation: NG Xiao-Xia, DU Ji-Guang, JIANG Gang. Structures and Stabilities of PbmTen (m+n≤6) Clusters[J]. Acta Physico-Chimica Sinica, 2010, 26(06): 1669-1675. doi: 10.3866/PKU.WHXB20100538
PbmTen(m+n≤6)团簇的结构与稳定性
English
Structures and Stabilities of PbmTen (m+n≤6) Clusters
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.
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