Abstract
Using scalar relativistic density-functional simulations, we have performed a detailed study of the structural and electronic properties of CAu 16 q ( 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 CAu 4 and SiAu 4, the lowest-energy CAu 16 q ( q = − 1 , 0 ) show a square-pyramid local structure around the dopant carbon just like the cases of GeAu 16 − and SnAu 16 − , displaying different photoelectron spectroscopy with those of isomers with a dangling gold atom atop carbon.
Published Version
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