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Spin-polarized DFT has been used to perform a comprehensive study of thegeometric structures and electronic properties for isolated M4X4 nano-clustersbetween their two stable isomers - a planar rhombus-like 2D structure and acubane-like 3D structure with M = Mn, Fe, Co, Ni, Cu ; X = O, S. These twostructural patterns of the M4X4 clusters are commonly found as building blocksin several poly-nuclear transition metal complexes in inorganic chemistry. Theeffect of the van der Waals corrections to the physical properties have beenconsidered in the electronic structure calculations employing the empiricalGrimme's correction (DFT+D2). We report here an interesting trend in theirrelative structural stability - the isolated M4O4 clusters prefer to stabilizemore in the planar structure, while the cubane-like 3D structure is morefavourable for most of the isolated M4S4 clusters than their planar 2Dcounterparts. Our study reveals that this contrasting trend in the relativestructural stability is expected to be driven by an interesting interplaybetween the s-d and p-d hybridization effects of the constituents' valenceelectrons.

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