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In this paper, we employ evolutionary algorithm along with the full-potentialdensity functional theory (DFT) computations to perform a comprehensive searchfor the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9),within three different exchange-correlation functionals. Our results suggestthat n=3, 5, 8 are possible candidates for the low temperature magic sizes ofWS2 nano-clusters while at temperatures above 600 Kelvin, n=5 and 7 exhibithigher relative stability among the studied systems. The electronic propertiesand energy gap of the lowest energy isomers were computed within severalschemes, including semilocal PBE and BLYP functionals, hybrid B3LYP functional,many body based DFT+GW approach, and time dependent DFT calculations.Vibrational spectra of the lowest lying isomers, computed by the force constantmethod, are used to address IR spectra and thermal free energy of the clusters.Time dependent density functional calculation in real time domain is applied todetermine the full absorption spectra and optical gap of the lowest energyisomers of the WS2 nano-clusters.

First-principles structure search for the stable isomers of stoichiometric WS2 nano-clusters