CO2 Adsorbed on Graphene

In this paper, I present first-principle calculations which are performed by using combination of DFT and NEGF methods to investigate the adsorption of CO2 and NH3 molecules on straight and U-shaped GNRs junctions. The density of state, molecular orbital, adsorption energy, transmission spectrum, and current-voltage characteristics were analyzed.

8p tamynhan6 14-09-2020 32 1   Download