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

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.