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

Abstract

The neutral carbon aluminium cluster Al₃C and its anion Al₃C⁻ 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 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]⁻ (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.