We investigated the vacuum potential barriers of various graphene edges terminated with hydrogen, oxygen, hydroxyl group and ether group respectively. It is found that the exchange-correlation potential correction is significant to the edge structures with electronegativity higher than carbon. The correction leads to the local work function decreased by more than 1. eV for the O terminated edge, while the local work function of H and OH terminated edges remain unchanged.
Categories: cond-mat.mtrl-sci cond-mat.mes-hall