Programme

P.86 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Study of a single oxygen adatom on graphene using density functional theory

Nam Van Ta (1), Hoa T.M. Nghiem (2), Ngoc-Linh Nguyen (1), Hung T. Dang (1)

(1) Faculty of Materials Science and Engineering, Phenikaa University; (2) Phenikaa Institute for Advanced Study, Phenikaa University

In this talk, we will present a density-functional-theory study of a single oxygen adatom adsorbed on graphene lattice. We investigate all possible positions of the oxygen adatom so as to understand the structural stability, the density of states and the bonding characteristics of the adatom to the host lattice. We also consider the phonon spectra for each structural configuration in order to estimate the phonon-contributed free energy at high temperatures. Our study confirms the ground state structure of the oxygen-graphene structure and exhibits all possibile structures at high temperatures as well as the possibilities for the oxygen adatom to react with other substances. The results may be useful to understand some experiments for depositing atomic layers on the graphene lattice using oxygen.

Presenter: Tạ Văn Nam