Planar or quasi-planar octa-and ennea-coordinate aluminum and gallium in boron rings

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2009,（5）
• 页码范围: 566-570
• 页数: 5页
• 语种: 英文
• DOI: 10.1007/s11426-009-0058-3

摘要

An ab initio theoretical investigation has been performed on planar or quasi-planar octa- and en-nea-coordinate AI and Ga centered in X@B8- and X@B9 (X=Al, Ga). These high symmetry molecular wheels all turned out to be true minima of the systems and σ+π double aromatic in nature, similar to the previously characterized D8h B@B8- both electronically and geometrically. Adiabatic and vertical detachment energies of the anions and the ionization potentials of the neutrals have been calculated to aid their eventual experimental identification.