Estimating the adsorption energy of element 113 on a gold surface

Alexander Rusakov, Yuriy Demidov, Andréi Zaitsevskii
2013 Open Physics  
AbstractWe report first-principle based studies of element 113 (E113) interactions with gold aimed primarily at estimating the adsorption energy in thermochromatographic experiments. The electronic structure of E113-Aun systems was treated within the accurate shape-consistent small core relativistic pseudopotential framework at the level of non-collinear relativistic density functional theory (RDFT) with specially optimised Gaussian basis sets. We used gold clusters with up to 58 atoms to
more » ... o 58 atoms to simulate the adsorption site on the stable Au(111) surface. Stabilization of the E113-Aun binding energy and the net Bader charge of E113 and the neighboring Au atoms with respect to n indicated the cluster size used was appropriate. The resulting adsorption energy estimates lie within the 1.0–1.2 eV range, substantially lower than previously reported values.
doi:10.2478/s11534-013-0311-4 fatcat:by4ibhbyyzeefbomlr2oyr2bq4