2017/09/17 by Yuriy Demidov, Andréi Zaitsevskii, Andrei Zaitsevskii · 22 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Adsorption #Advanced Chemical Physics Studies #Astatine #Chemical Thermodynamics and Molecular Structure #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Materials science #Nanotechnology #Physical chemistry #Physics #Quantum mechanics #nanoparticles nucleation surface interactions #physics.chem-ph
paper · pdf · doi:10.1016/j.cplett.2017.11.008
published in Chemical Physics Letters 691, 126-130 (Elsevier BV)
arxiv created 2017/09/17 · openalex created_date 2017/09/25 · openalex publication_date 2017/11/08 · arxiv updated 2017/12/06 · openalex updated_date 2026/08/05
We report on first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with Superheavy Elements, tennessine (Ts, Z=117) as the heavier homologue of At and possibly nihonium (Nh, Z=113) as its pseudo-homologue. The adsorption energies of elemental astatine or the corresponding monohydroxide on a stable gold (111) surface are estimated using gold clusters with up to 69 atoms in order to simulate the adsorption site. To simulate the electronic structure of \rm At-Aun and \rm AtOH-Aun complexes, we combine accurate shape-consistent relativistic pseudopotentials and non-collinear two-component relativistic density functional theory. The predicted adsorption energies for At and AtOH on gold are \rm 130 ± 10 kJ/mol and \rm 90 ± 10 kJ/mol, respectively.