Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters

The distinctive properties of cadmium selenide (CdSe) semiconductor situated it in a multitudinous number of applications. Although (CdSe)2 cluster has more than one isomer, the previous studies concentrated merely on one isomer. The goal of this study was to determine the various stable geometric structure isomers of (CdSe)2 clustersalso, structural, electronic, and optical properties of the stable isomers are investigated using density functional theory (DFT). First, geometry optimization calculations of the possible geometric isomers were carried out using the Broyden- Fletcher-Goldfarb-Shanno minimization (BFGS) algorithm. Total ground-state energy calculations showed that all the converged isomers have a high probability of existing in any experiment, relying on the implemented experimental technique. Twenty initial possible geometric structures were investigated, in which eleven isomers were converged. However, all of them are relaxed in the 2D planar geometry. The results showed that eleven possible stable isomers were disclosed, where the final structures of the converged isomers produced six different structure