HybriLIT WORKSHOP 2025: Towards Efficient Scientific Computing

Comparative DFT Study of Adsorption of Superheavy Elements Cn and Fl, and Their Lighter Homologs Hg and Pb on Selenium Surface

25 Nov 2025, 16:10

20m

MLIT-134/5-* - Conference Hall (MLIT)

Speaker

Dipayan Sen (Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research)

Description

In this computational study, we investigate the adsorption of superheavy
elements Copernicium (Cn) and Flerovium (Fl), and their lighter homologs
Mercury (Hg) and Lead (Pb), on a Selenium (100) surface. Our approach
employs periodic Density Functional Theory (DFT) in Quantum ESPRESSO
(open-source suite of codes)with spin-orbit coupling and DFT-D4
dispersion correction. Our resultsshow that while a standard Perdew-Burke Ernzerhof (PBE) setup (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.

Presentation materials

Dip_25th_talk.pdf