Be₃B₁₁^- cluster: a dynamically fluxional beryllo-borospherene

Area of Science:

• * Computational chemistry and theoretical physics.
• * Materials science and nanoscience.

Background:

• * Boron clusters are known for their diverse structures and potential applications.
• * Doping with metals like beryllium can significantly alter cluster properties.

Purpose of the Study:

• * To investigate the structural and electronic properties of the beryllium-doped Be3B11- cluster.
• * To understand the factors driving structural transformations and dynamic behavior.

Main Methods:

• * Density Functional Theory (DFT) calculations were employed to determine cluster geometries and energies.
• * Simulations were used to explore dynamic interconversion mechanisms.
• * Chemical bonding analyses were performed to elucidate electronic structure.

Main Results:

• * Two nearly isoenergetic isomers of Be3B11- were identified, featuring novel trihedral spherical geometries with boron single-chain skeletons.
• * The global minimum isomer exhibits a structure with conjoined boron rings and shared equilateral triangles, while the local minimum has a deformed pyramid.
• * Robust electrostatic interactions between beryllium and boron atoms drive the structural transformation.
• * A "triangle-pyramid-triangle" mechanism facilitates dynamic fluxionality and boron atom migration.
• * Delocalized π bonds contribute to the spherical aromaticity of the B11 skeleton.

Conclusions:

• * The Be3B11- cluster demonstrates remarkable structural diversity and dynamic behavior, influenced by beryllium doping.
• * The identified isomers and interconversion mechanism offer new insights into boron cluster chemistry.
• * The spherical aromaticity suggests potential for unique electronic and chemical properties.