First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory

HOMO-LUMO gap of (MoS2)n and (MoSe2)n nano-clusters as a function of cluster size (n). The gap values were obtained using three di erent (two GGA's and a hybrid) xc-functionals with and without GW correction, and employing two ΔSCF methods. It should be noted that the best cluster of each size was found by a broad structure search using evolutionary algorithm and DFT calculations.190