Publication: Flat-structural motives in small alumino−carbon clusters CnAlm (n = 2−3, m = 2−8)

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Title Flat-structural motives in small alumino−carbon clusters C<sub>n</sub>Al<sub>m</sub> (n = 2−3, m = 2−8)
Authors/Editors* Fedor Y. Naumkin
Where published* J. Phys. Chem. A
How published* Journal
Year* 2008
Volume 112
Number 20
Pages 4660-4668
Small clusters consisting of a carbon diatom or triatom and several aluminum atoms are investigated ab initio, at an MP2 level of theory. The mainly ionic character of C−Al bonding predominantly leads to structures different from corresponding hydrocarbons (also if starting from analogous initial geometries), while still producing closed-shell ground states. It is found that in many cases stable geometries correspond to flat CAl3 units. These include unique metal-framed dicarbon and tricarbon all-flat species with unusual planar tetra-coordination. Another frequent feature is a hyper-coordination of carbon atoms, supported by their high negative charges and critically examined via atom-in-molecule calculations. Also characterized are anionic states, electronic excitation and ionization, electron attachment and detachment, and charge distributions.
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