Theoretical Investigation on the Interaction of C 2 H Radical with Small Gold Clusters Au n 0/− ( n = 1–4)

A density-functional theory investigation on the interactions between C 2 H radical and small gold clusters Au n 0/− ( n = 1–4) has been performed. The calculated results predict that C 2 H radical inclines to interact with small gold clusters Au n 0/− ( n = 1–4) as an integrity in the most stable structures of C 2 HAu n 0/− ( n = 1–4). The Au n 0/− ( n = 1–4) clusters retain their structural integrity as units in the ground states of C 2 HAu n 0/− ( n = 1–4). The stretching vibrational frequencies of C≡C and C–H in the ground states of C 2 HAu n − ( n = 1–4) are decreased compared with those of the C 2 H radical due to the interaction between the Au n 0/− clusters and C 2 H radical. Smaller red shifts in the C≡C and C–H stretching bands of C 2 HAu n − occur with an increase in n. The photoelectron spectra of the most stable structures of C 2 HAu n − ( n = 1–4) have been simulated to aid their future experimental characterizations. The current study provides further insight into the interaction between C 2 H radicals and gold clusters, which may lead to exploitation of the high activity of gold nanocrystals.