Abstract
A new class of beryllium-boron cluster, core@cage structure beryllo-borospherene, is described herein theoretically. The global minimum of Be12B12 cluster is a core@cage configuration with D3 symmetry, one Be atom is positioned at the center of cage, with the cage surface composed of η6-Be atom face-capping a hexagon (a Be atom occupies a Be3B3 hexagon in a face-capping η6 configuration) at both ends (top and bottom) and a jagged Be3B6 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 Be12B12 exhibits unique polarization properties, nucleophilic and electrophilic reaction site characteristics, and spectral properties. Similar to the magic-size (CdSe)13 and B12N12, Be12B12 is anticipated to yield more exotic properties and further widespread applications.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
