DFT and TDDFT calculation of lead chalcogenide clusters up to (PbX)$_{32}$

TL;DR

This paper uses DFT and TDDFT calculations to study lead chalcogenide clusters up to (PbX)$_{32}$, analyzing their structures and optical properties, and comparing results with experimental data for validation.

Contribution

It provides detailed computational analysis of lead chalcogenide clusters up to (PbX)$_{32}$ using DFT and TDDFT, which is novel for this size range.

Findings

Calculated structures match bulk lattice fragments.

Optical spectra agree with experimental data for PbS and PbSe.

Results validate the computational approach for these clusters.

Abstract

A series of the lead chalcogenide clusters PbnXn (X=S,Se; n=4,8,16,32) with structures as fragments of the bulk crystalline lattice are calculated at DFT level with B3LYP functional and ECP basis set. Optical absorption spectra are simulated through the TDDFT method. The results are in consistence with experimental data PbS and PbSe for magic size clusters of this size range.