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

The neutral carbon aluminium cluster Al(3)C and its anion Al(3)C(-) have been investigated at the B3LYP/6-311+G(d) and BP86/6-311+G(d) levels of theory. It is suggested that the C(2v) neutral cluster Al(3)C 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 Al(3)C 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 Al(3)C has similar chemical properties to halogens and maintains its integrity in the related reactions. Based on the maintenance of integrity in the chemical assemblies (Al(3)C)(KCAl(3))(n) (n = 1-5), it could be anticipated that the neutral cluster Al(3)C holds great potential as a building block for the development of future nanostructured materials. Further, corresponding experimental verifications are invited.