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

Autor:	Wang, Weiliang, Shao, Junwen, Li, Zhibing
Rok vydání:	2011
Předmět:	Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics
Druh dokumentu:	Working Paper
DOI:	10.1016/j.cplett.2011.12.002
Popis:	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. Comment: 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
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1112.2284 Zobrazit plný text záznamu View this record from Arxiv