Nanomaterials design for super-degenerate electronic state beyond the limit of geometrical symmetry.

Abstract

Spherical atoms have the highest geometrical symmetry. Due to this symmetry, atomic orbitals are highly degenerate, leading to closed-shell stability and magnetism. No substances with greater degrees of degeneracy are known, due to geometrical limitations. We now propose that realistic magnesium, zinc, and cadmium clusters having a specific tetrahedral framework possess anomalous higher-fold degeneracies than spherical symmetry. Combining density functional theory calculations with simple tight-binding models, we demonstrate that these degeneracies can be attributed to dynamical symmetry. The degeneracy condition is fully identified as an elegant mathematical sequence involving interatomic parameters. The introduction of dynamical symmetry will lead to the discovery of a novel category of substances with super-degenerate orbitals.