期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3251785
关键词
binding energy; density functional theory; energy gap; graphene; multilayers; photoluminescence
资金
- City University of Hong Kong [7002030]
- Research Grants Council of Hong Kong SAR [102707]
- CityU Centre for Applied Computing and Interactive Media (ACIM)
The interlayer pi-pi interaction between finite-size models of graphene sheets was investigated by using a density functional theory method, augmented with an empirical R-6 term for the description of long-range dispersive interaction; these were calibrated by studying the pi-pi interaction between various benzene dimer configurations and comparing the results with previous calculations. For stacked bilayers (dimers) and multilayers of polyaromatic hydrocarbons, which serve as molecular models of graphene sheets, we found that binding energies and energy gaps are strongly dependent on their sizes, while the stacking order and the number of stacked layers have a minor influence. The remarkably broad variation of the energy gap, ranging from 1.0 to 2.5 eV, due mainly to variation of the model size, suggests the potential of broadband luminescence in the visible range for carbon-based nanomaterials that have pi-pi interacting.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据