Cobalt-centred boron molecular drums with the highest coordination number in the CoB16- cluster.

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.

journal_name

Nat Commun

journal_title

Nature communications

authors

Popov IA,Jian T,Lopez GV,Boldyrev AI,Wang LS

doi

10.1038/ncomms9654

subject

Has Abstract

pub_date

2015-10-12 00:00:00

pages

8654

issn

2041-1723

pii

ncomms9654

journal_volume

6

pub_type

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