Quantum chemical modelling of electronic structure of nihonium and astatine compounds / Study of astatine chemistry in Dubna
FLEROV LABORATORY of NUCLEAR REACTIONS
Date and Time: Wednesday, 15 February 2017, at 3:30 PM
Venue: Conference hall, Flerov Laboratory of Nuclear Reactions
Seminar topic: «Quantum chemical modelling of electronic structure of nihonium and astatine compounds»
Speaker: Yu.A. Demidov (B.P. Konstantinov Petersburg Nuclear Physics Institute)
The discovery of the new superheavy elements (SHEs) in the immediate vicinity of the stability island is among the most impressive recent scientific achievements. Reliable identification of these elements and experimental study of their chemical properties remain a formidable task. While atom-at-a-time gas thermochromatography on a gold surface provides invaluable data, the optimal design of the experiments and interpretation of the results require extensive preliminary theoretical modeling. A quantitative theoretical prediction of the adsorption energy of a SHE atom on a gold surface is essential to successfully plan a thermochromatographic experiment. We provide an estimate based on a sequence of adsorption complexes with gold clusters of increasing size. Ab initio calculations are performed within an accurate relativistic shapeconsistent pseudopotential model using non-collinear two-component relativistic density functional theory.
Strong relativistic effects make SHEs chemically very dissimilar to their lighter formal homologues. Finding lighter pseudo-homologues is practically meaningful for designing thermochromatographic experiments. In a systematic ab initio study of the SHEs and their lighter homologues simple compounds with most common light elements we reveal the trends in the chemical properties which suggest astatine as a closer chemical relative of nihonium than the formal homologue thallium.
Seminar topic: «Study of astatine chemistry in Dubna»
Speaker: Yu.V. Norseev
This review is devoted to the discovery and study of properties of new inorganic and organic astatine compounds, synthesis of radiopharmaceuticals for therapy.