Structural, bonding, and magnetic properties of Fen-xSix (n, x ⩽ 6) clusters: Theoretical investigation based on density functional theory

► Based on DFT calculations, Fen-xSix (n, x ⩽ 6) clusters are investigated. ► The Si substitutions increase cohesion of Fe cluster. ► The substitutions affect structural parameter, bond strength, and magnetic moment. ► The changes are connected with electron transfer from Fe to Si atoms.