Abstract
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.
Highlights
The electron deficiency and strong bonding capacity of boron have led to a vast variety of molecular structures in chemistry and materials science
We report the observation of a large metal-doped boron cluster of CoB1À6, which is produced using a laser vaporization cluster source and characterized by photoelectron spectroscopy (PES)
The vertical detachment energies (VDEs) for all observed bands are given in Table 1, where they are compared with the calculated VDEs
Summary
The electron deficiency and strong bonding capacity of boron have led to a vast variety of molecular structures in chemistry and materials science. 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. Very recently it is shown that the transition from sanadndTapraBr1oÀ0mcaltuicsteBr9sÀpocslusesstsert1h9e It was record coordination number of 10 in the planar environment for the central metal atom[20]. These clusters have pushed the limits of structural chemistry. Extensive computational searches reveal that there are two nearly degenerate structures for CoB1À6 , which are indistinguishable at the highest level of theory employed They both possess tubular double-ring framework and give similar photoelectron spectral patterns. The structures can be viewed as two B8 rings sandwiching a Co atom, reminiscent of a drum and giving rise to the highest coordination number known in chemistry far
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