The exchange-correlation potential correction to the vacuum potential barrier of graphene edge

Details The exchange-correlation potential correction to the vacuum potential barrier of graphene edge The exchange-correlation potential correction to the vacuum potential barrier of graphene edge

2011-12-10

arxiv.org/abs/1112.2284v1

Physics

Condensed Matter

Materials Science

7 pages, 3 figures. This article will appeare in Chem. Phys. Lett. and may be found at http://www.sciencedirect.com/science/

Scientific paper

10.1016/j.cplett.2011.12.002

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.

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