Journal
SCIENCE IN CHINA SERIES B-CHEMISTRY
Volume 52, Issue 7, Pages 900-904Publisher
SCIENCE PRESS
DOI: 10.1007/s11426-009-0086-z
Keywords
planar hyper-coordinate; heavy metals; density functional theory; ab initio; geometries; electronic structures
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Funding
- National Natural Science Foundation of China [20873117]
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A density functional and ab initio theory investigation on M@B-9 and M@B-10 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 sigma+pi 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@B-9 (M=Ag, Au) and M@B-10 (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.
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