Be12B12: A core@cage structure beryllo-borospherene.

[Display omitted] • A new class of beryllium-boron cluster, core@cage structure beryllo-borospherene, is described herein theoretically. • The global minimum of the Be 12 B 12 cluster is a core@cage configuration with D 3 symmetry in a ¹A 1 electronic ground state. • The Be atom serves as donor for almost two electrons to the B atoms, forming typical electrostatic interactions. A new class of beryllium-boron cluster, core@cage structure beryllo-borospherene, is described herein theoretically. The global minimum of Be 12 B 12 cluster is a core@cage configuration with D 3 symmetry, one Be atom is positioned at the center of cage, with the cage surface composed of η ⁶-Be atom face-capping a hexagon (a Be atom occupies a Be 3 B 3 hexagon in a face-capping η ⁶ configuration) at both ends (top and bottom) and a jagged Be 3 B 6 ring in the middle. Theoretical analyses reveal that in this system, the Be atom serves as donor for almost two electrons to the B atoms, forming typical electrostatic interactions, while the interaction between the B atoms is mainly covalent interaction. Further theoretical calculations indicate that the core@cage structure Be 12 B 12 exhibits unique polarization properties, nucleophilic and electrophilic reaction site characteristics, and spectral properties. Similar to the magic-size (CdSe) 13 and B 12 N 12 , Be 12 B 12 is anticipated to yield more exotic properties and further widespread applications. [ABSTRACT FROM AUTHOR]