Structural, electronic, and magnetic properties of smmcon (m + n _ 3) microclusters: density functional theory calculations

Kara, Nazan
Performing density functional theory calculations with many possible exchange correlational energy functionals, the most stable structures, symmetries, electronic, and magnetic properties of SmMCoN (M + N 3) microclusters have been studied in a systematic and statistical manner. Starting from the atoms of cobalt and samarium, dimers and trimers have been investigated in their ground states. The optimum geometries, binding energies, vibrational properties, possible dissociation channels, local magnetic moments and their enhancements with the growing size of the microclusters under study have been obtained. The calculations have been performed by using 13 DFT methods in the scope of present study.