【摘要】 采用密度泛函理论(DFT)的B3LYP方法,在SDD基组水平上对PbmTen(m+n≤6)团簇的几何结构、平均原子键能、离解能及HOMO-LUMO能隙进行了计算分析.结果表明:纯Pb团簇比纯Te团簇稳定,PbnTe比PbTen(n=2-5)稳定,PbnTe2比Pb2Ten(n=3-4)更加稳定;混合团簇PbmTen的HOMO-LUMO能隙在1.87-3.55eV之间,表明该团簇具有半导体性质;在所有团簇中,PbTe团簇最稳定.更多还原

【Abstract】 Density functional theory(DFT) with the B3LYP method and the SDD basis 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.更多还原