Document Type


Journal/Book Title

Nature Communications

Publication Date



Nature Publishing Group




The electron deficiency and strong bonding capacity of boron have led to a vast variety of molecular structures in chemistry and materials science. Here we report the observation of highly symmetric cobalt-centered boron drum-like structures of CoB16, characterized by photoelectron spectroscopy and ab initio calculations. The photoelectron spectra display a relatively simple spectral pattern, suggesting a high symmetry structure. Two nearly degenerate isomers with D8d(I) and C4v (II) symmetries are found computationally to compete for the global minimum. These drum-like structures consist of two B8 rings sandwiching a cobalt atom, which has the highest coordination number known heretofore in chemistry. We show that doping of boron clusters with a transition metal atom induces an earlier two-dimensional to three-dimensional structural transition. The CoB16 cluster is tested as a building block in a triple-decker sandwich, suggesting a promising route for its realization in the solid state.



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