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

Authors
  • 1
  • 1 MOE Key Laboratory of Theoretical Chemistry of Environment, Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510631, China. [email protected] , (China)
Type
Published Article
Journal
Physical Chemistry Chemical Physics
1463-9084
Publisher
The Royal Society of Chemistry
Publication Date
Volume
14
Issue
43
Pages
14878–14885
Identifiers
DOI: 10.1039/c2cp41820g
PMID: 22918445
Source
Medline
License
Unknown

Abstract

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.

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