Be<sub>4</sub>B<sub>12</sub><sup>+</sup>: A Covalently Bonded Archimedean Beryllo‐Borospherene
Xue Dong, Yu‐qian Liu, Xinbo Liu, Sudip Pan, Zhong‐hua Cui, Gabriel Merino
Abstract
Abstract A new class of beryllium‐boron clusters, beryllo‐borospherene, is described herein theoretically. When beryllium is gradually added to the B 12 motif, it undergoes drastic structural modifications. The global minimum of the Be 4 B 12 + cluster is an Archimedean beryllo‐borospherene in a 2 A 1 electronic ground state, composed of four boron triangles linked at each corner, resulting in a truncated tetrahedron with four B 6 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 3 B 12 unit is best described as a Be + fragment in a 2 P excited state forming a strong and polarized electron‐sharing bond with Be 3 B 12 , 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.