Investigation of Fe-Cr-B ternary alloy clusters

In this study, possible stable geometries of FeBn ve CrBn (n=1-12), CrxFeyBz (x+y+z≤5) clusters have been investigated with Density Functional Theory. B3LYP functional and 6-311++G(d,p) basis set have been used in the calculations. Investigating spin multiplicity for CrBn and FeBn clusters, binding energy per atom, dissociation energy, second energy differences, HOMO-LUMO energy gap, natural electron configuration, bond distances between atoms, ionization potential and electron affinity have been analyzed. The obtained results have been compared with pure Bn and the other metal-Bn studies.