| dc.description.abstract |
It has been demonstrated that in a specific composition of a particular size nano-clusters can exhibit atom like behaviors in the periodic table and hence can be chosen as superatoms. According to the consequence of shell models some of the magic clusters can mimic chemical properties of elemental atoms. Following these, we have studied the structural, electronic and magnetic properties for Cr doped germanium nano-clusters using density functional theory based first-principles electronic structure methods. Clusters, which have enhanced chemical and thermo-dynamical stability, are classified by studying of their HOMO-LUMO gap, second order energy difference and adiabatic spin excitation energies. Cr doped Ge10 nanoclusters is found as the most stable cluster among all in the whole series studied. The present study illustrates that first and second ionization potential (IP) of such superatom are 7.41 eV and 10.93 eV, respectively, which are similar to that of Ca and Sr atom group which have IP around of 6.11 eV and 11.87 eV. |
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