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Be4B12+: A Covalently Bonded Archimedean Beryllo‐Borospherene

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A new class of beryllium-boron clusters, beryllo-borospherene, is described herein theoretically. The most stable isomer of Be4B12 + cluster is a closed Archimedean beryllo-borospherene, composed of four boron triangles linked at each corner, resulting in a truncated tetrahedron with four B6 rings capped with four beryllium atoms.


Abstract

A new class of beryllium-boron clusters, beryllo-borospherene, is described herein theoretically. When beryllium is gradually added to the B12 motif, it undergoes drastic structural modifications. The global minimum of the Be4B12 + cluster is an Archimedean beryllo-borospherene in a 2A1 electronic ground state, composed of four boron triangles linked at each corner, resulting in a truncated tetrahedron with four B6 rings capped with four beryllium atoms. Beryllium forms strong bonding with the boron clusters through strong electrostatic and covalent interactions. For instance, the bonding between a beryllium atom and Be3B12 unit is best described as a Be+ fragment in a 2P excited state forming a strong and polarized electron-sharing bond with Be3B12, followed by several dative interactions by employing its vacant s, p, and very high-lying d orbitals. Counterintuitively, for an s-block element, the p orbitals of beryllium are the most crucial atomic orbitals for bonding rather than s orbitals.

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