DFT studies on the structure and properties of the carbon aluminium Al3C cluster, a pseudohalogen superatom

Literature Information

Publication Date 2012-07-30
DOI 10.1039/C2CP41820G
Impact Factor 3.676
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Abstract

The neutral carbon aluminium cluster Al3C and its anion Al3Cāˆ’ have been investigated at the B3LYP/6-311+G(d) and BP86/6-311+G(d) levels of theory. It is suggested that the C2v neutral cluster Al3C could be considered as a pseudohalogen superatom with a smaller electron affinity than the iodine atom. The DFT calculation results confirm that, similar to the halogen atoms, the pseudohalogen superatom Al3C cluster could form the compounds corresponding to the dimer, salts, interhalogen compounds, oxides, acid radicals, and coordination complexes as well as superatom compounds of halogen, showing that Al3C has similar chemical properties to halogens and maintains its integrity in the related reactions. Based on the maintenance of integrity in the chemical assemblies [(Al3C)(KCAl3)n]āˆ’ (n = 1–5), it could be anticipated that the neutral cluster Al3C holds great potential as a building block for the development of future nanostructured materials. Further, corresponding experimental verifications are invited.

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Physical Chemistry Chemical Physics
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