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First principles study of adsorbed Cun (n=1โ4) microclusters on MgO(100): Structural and electronic properties
We present a density functional study of the structural and electronic properties of small Cun (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76 atoms, and include full relaxation of the surface layer and of all adsorbed atoms. The โฆ