Structure, reactivity and electronic properties of Mn doped Ni13 clusters

In this work we have studied the structural and magnetic properties of Ni₁₃ cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H₂ molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni₁₂Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni₁₂MnH₂. Our analysis of the stability and HOMO-LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H₂ absorption in the doped NiMn_m alloy clusters. This has been reported earlier for smaller Ni_n clusters [1].