交换关联势修正对石墨烯边缘真空势垒的影响
材料科学
2011-12-13 v1 介观与纳米尺度物理
摘要
我们研究了分别以氢、氧、羟基和醚基封端的各种石墨烯边缘的真空势垒。发现对于电负性高于碳的边缘结构，交换关联势修正至关重要。该修正导致氧封端边缘的局域功函数降低超过1 eV，而氢和羟基封端边缘的局域功函数保持不变。
引用
@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}
}
备注
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