Be B : A Covalently Bonded Archimedean Beryllo-Borospherene.

A new class of beryllium-boron clusters, beryllo-borospherene, is described herein theoretically. When beryllium is gradually added to the B motif, it undergoes drastic structural modifications. The global minimum of the Be B cluster is an Archimedean beryllo-borospherene in a A electronic ground state, composed of four boron triangles linked at each corner, resulting in a truncated tetrahedron with four B 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 Be B unit is best described as a Be fragment in a P excited state forming a strong and polarized electron-sharing bond with Be B , 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.