First-principles calculations and characrerization of As<sub>4</sub>S<sub>m</sub> and As<sub>4</sub>Sе<sub>m</sub> (m=1-6) type molecular clusters

Abstract

The modeling of molecular clusters of As4S(Sе)m (m=1-6) type were performed and the evolution of their structure with the increasing of chalcogen content is proposed. The presence of conformational cluster-isomers (m=2,3,4) with identical atomic stoichiometry but different structures and properties is shown. The complex analysis of main physico-chemical (energy, electronic and vibration) properties of nanoclusters is made by using the results of first-principles calculations. Electronic structure and calculated Raman spectra of As4S(Sе)m nanoclusters were analused and discussed in details in order to their further identification during induced photostructural transformations. Keywords: molecular nanoclusters, As4Sm, As4Sеm, first-principles calculations.