Detecting the lowest-energy structures of CAu16q(q=−1,0)(q=−1,0)

Using scalar relativistic density-functional simulations, we have performed a detailed study of the structural and electronic properties of CAu16q(q=−1,0)(q=−1,0). We have discovered that the most stable configurations of both the neutral and anionic C-doped gold clusters are not endohedral structures but distorted close-flat cages, in which the carbon atom prefers forming covalent bonds with its four nearest-neighboring gold atoms. Despite the geometrical similarity between the CAu4 and SiAu4, the lowest-energy CAu16q(q=−1,0)(q=−1,0) show a square-pyramid local structure around the dopant carbon just like the cases of GeAu16− and SnAu16−, displaying different photoelectron spectroscopy with those of isomers with a dangling gold atom atop carbon.