科研之友
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摘要
The hybrid HF/DFT method B3LYP has been employed to investigate the geometrical and electronic structures of AuC (n) (n = 1-11) clusters. The properties such as geometrical parameters and electronic energies are determined for open-chain and cyclic species. Our results indicate that the open-chain structures with low spin states (doublet) are more stable than the cyclic ones for the small sizes clusters (n a parts per thousand currency sign 9), as the cluster sizes increase (n = 10, 11), the cyclic species are more stable. The incremental binding energies show a smooth even-odd alternation phenomenon for open-chain species, n-even (n is the numbers of C atom in the clusters) species have the stronger stabilities relative to the adjacent odd-numbered ones. In addition, the most favorable dissociation channels are determined by calculating the fragmentation energies accompanying various possible pathways. The studied clusters incline to be dissociated to Au + C (n) and AuC (n-3) + C-3 fragments.
