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.
@article{arxiv.1112.2284,
title = {The exchange-correlation potential correction to the vacuum potential barrier of graphene edge},
author = {Weiliang Wang and Junwen Shao and Zhibing Li},
journal= {arXiv preprint arXiv:1112.2284},
year = {2011}
}
Comments
7 pages, 3 figures. This article will appeare in Chem. Phys. Lett. and may be found at http://www.sciencedirect.com/science/article/pii/S0009261411014825