First principles study of electronic structure for cubane-like and ring-shaped structures of M4O4, M4S4 clusters (M = Mn, Fe, Co, Ni, Cu)

Soumendu Datta, Badiur Rahaman

Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable iso…