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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.
A density functional and ab initio theory investigation on M @ B9 and M @ B10 molecular wheels containing planar nona-and deca-coordinate heavy groups 11, 12 and 13 metals (M = Ag, Au, Cd, Hg, In, Ti) has These performed 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 groups 11, 12, and 13 metals and serve as interesting candidates to be targeted in experiments.