Tin content effect on the structural and energetic properties of lead telluride clusters
作者： Yonas Mulugeta , Hagos Woldeghebriel
DOI: 10.1007/S11224-014-0518-Z
关键词:
摘要: Density functional theory calculations are performed to investigate tin content effect on the structural and energetic properties of lead telluride clusters. Tin atoms prefer be doped exterior sites rather than interior The geometry clusters is not affected due amount except for a slight distortion observed by changes in bond length. A considerable change has been HOMO–LUMO gap with increasing number corresponding size, but band inversion which bulk these size ranges. binding energy between almost negligible same tellurium atoms, it constant or there up 0.02 eV each successive doping atoms. Both adiabatic vertical detachment energies increase fragmentation losing PbTe dimer an even–odd alternation, even Te more stable because they need higher dissociate as compared other Some found magic (more stable) their enhanced binding, gap, energies, typical examples Pb4−mSnmTe4 (m = 1–4)
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