Study of adsorption of superheavy elements Cn, Fl, Hg, and Pb on Selenium surface

Seminars

Bogoliubov Laboratory of Theoretical Physics

Seminar on Nuclear Theory

Date and Time: Monday, 24 November 2025, at 3:30 PM

Venue: Blokhintsev Lecture Hall, Bogoliubov Laboratory of Theoretical Physics, online on Zoom

Seminar topic: “Comparative DFT study of adsorption of superheavy elements Cn and Fl and their lighter homologs Hg and Pb on Selenium surface”

Speaker: Sen Dipayan

Authors: Sen Dipayan, Miroslav Iliaš

Abstract:

In this computational study, researchers examine the adsorption of superheavy elements Copernicium (Cn) and Flerovium (Fl), and their lighter homologs Mercury (Hg) and Lead (Pb), on a Selenium (100) surface. The approach employs periodic Density Functional Theory (DFT) using Quantum ESPRESSO (open-source suite of codes) with spin-orbit coupling and DFT-D4 dispersion correction. The results show that while a standard Perdew-Burke-Ernzerhof (PBE) setup (both functional and pseudopotential) captures the correct adsorption trend, a hybrid approach using the Perdew-Burke-Ernzerhof for solids (PBEsol) functional with PBEsol pseudopotentials for Se and PBE pseudopotentials for the adsorbates provides superior accuracy for adsorption energy values. We further probed the adsorbate-surface interactions and stability through density of states, charge transfer, and vibrational analysis.