Structural, bonding, and magnetic properties of small Fen-xMox (n, x ≤ 6) clusters

► Small Fen-xMox (n, x ≤ 6) clusters are studied using density functional theory. ► The structural, bonding, and magnetic properties are determined for the clusters. ► The cohesion of Fe cluster is less affected by the Mo substitutions. ► The structure of Fe cluster changes remarkably by the Mo substitutions. ► The structural changes are associated with the variations in magnetic properties..