M@B9 and M@B10 molecular wheels containing planar nona- and deca-coordinate heavy group 11,12,and 13 metals (M=Ag,Au,Cd,Hg,In,Tl)

• 来源期刊: 中国科学B辑(英文版)
• 年，卷（期）: 2009,（7）
• 页码范围: 900-904
• 页数: 5页
• 语种: 英文
• DOI: 10.1007/s11426-009-0086-z

摘要

A density functional and ab initio theory investigation on M@B9 and M@B10 molecular wheels containing planar nona- and deca-coordinate heavy group 11,12 and 13 metals (M=Ag,Au,Cd,Hg,In,Ti) has been performed.These unusual clusters all prove to be true minima on the potential energy surfaces of the systems and σ+Π double aromatic in nature.The first two vertical one-electron detachment energies of M@B-10 (M=Ag,Au) anions and first two ionization potentials of M@B9 (M=Ag,Au) and M@B10(M=Cd,Hg) neutrals were calculated to aid future experiments.The cluster complexes designed in this work may expend the domain of planar hyper-coordinate elements to include heavy group 11,12,and 13 metals and serve as interesting candidates to be targeted in experiments.