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The structural and bonding properties of gas-phase M 4 C 6  (M = Cu, Ag, and Au) clusters and their anions have been investigated by quantum chemical calculations. Theoretical results indicate that the lowest-energy isomers of Cu 4 C 6−/0  clusters possess ring-like configurations. The binding motifs in the most stable isomers of Ag 4 C 6−/0  and Au 4 C 6−/0  clusters adopt similar linear cumulenic chain-shaped configurations. The chemical bonding analysis indicates that the M 4 C 6−/0  (M = Cu, Ag, and Au) complexes have σ plus π double delocalized bonding characters and the C atoms exhibit strong covalent bonding interactions, especially for Ag 4 C 6−/0  and Au 4 C 6−/0  clusters. The molecular orbital analysis shows that M 4 C 6  neutrals have shell-closed electronic structures with large HOMO−LUMO gaps, indicating that their high stability and chemical inertness.

Structural and bonding properties of gas-phase M 4 C 6 (M = Cu, Ag, and Au) clusters and their anions