Seminarium "Teoria i Modelowanie Nanostruktur"

In my talk I will describe the application of Car-Parrinello molecular dynamics technique to the study of adsorption processes on graphene. Chemi- and physisorption has been simulated on pristine and defected graphene monolayers. Microcanonical (NVE) and canonical (NVT) ensemble simulations are being used to provide insight about the geometry and stability of those layers in finite temperatures. Adsorption energies are being determined utilizing density functional theory calculations with plane waves as the basis set. The exchange-correlation functional includes the semi-empirical DFT-D2 dispersion correction to account for van der Waals bonding necessary for physisorption. This correction has been tested by quantitative evaluation of exfoliation energies in the graphite bilayer system.