Density functional theory study of oxygen adatom on graphene for surface pretreatment in atomic layer deposition

This is the data used to plot all the figures in the manuscript "Role of oxygen for surface pretreatment in atomic layer deposition on graphene" by Nam Ta, Hao Bui, Linh Nguyen, Hung Dang and Hoa Nghiem. Below are the descriptions of all the uploaded files: figures.tar.gz: the data and the Python scripts (in the form of a Jupyter notebook) to plot each figure in the manuscript charge_density_difference.tar.gz: raw data (Gaussian cube files) for all charge density and charge density difference data in use neb.tar.gz: output files for the Nudged Elastic Band (NEB) for oxygen migrating from a b site to another b site via the h site (bhb) or via the t site (btb) phonon.tar.gz: output files for phonon calculations using Phonopy