论文标题
me-graphane：通过氢化来调整Me-Graphene的结构和电子特性
Me-graphane: tailoring the structural and electronic properties of Me-graphene by hydrogenation
论文作者
论文摘要
基于石墨烯的材料（GBM）构成了大型材料家族，引起了潜在应用的极大兴趣。在这项工作中，我们采用基于密度功能理论（DFT）和完全原子的反应性分子动力学（MD）模拟的第一原理计算来研究氢化在Me-Graphene中的结构和电子效应，Me-Graphene是一种非零的Bandgap GBM，由$ sp^2 $ sp^2 $和$ sp^3 $ hyhybrided Curbon组成。我们的DFT结果表明，通过氢化对Me-Graphene的电子特性进行了实质性调整，在GGA-PBE方法中，带隙从0.64 $ eV到$ 2.81 $ eV不等，通过金属地面状态和较窄的带盖状态，取决于氢的覆盖率。对结构特性和结合能的分析表明，氢化的Me-Graphene呈现出强，稳定的\ CE {C-H}键，并且所有碳原子均以$ sp^3 $杂交的形式呈现，从而产生了乘船样的良好构型，以使其全含量的Megraphenene。我们的MD模拟表明，含磷酸的氢化是温度依赖性的，而共价吸附倾向于随岛屿的生长。这些模拟还表明，由我们的DFT计算预测的最有利位点是触发广泛氢化的吸附。
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully atomistic reactive molecular dynamics (MD) simulations to study the structural and electronic effects of hydrogenation in Me-graphene, a non-zero bandgap GBM composed of both $sp^2$ and $sp^3$-hybridized carbon. Our DFT results show a substantial tuning of the electronic properties of Me-graphene by hydrogenation, with the bandgap varying from $0.64$ eV to $2.81$ eV in the GGA-PBE approach, passing through metallic ground-states and a narrower bandgap state depending on the hydrogen coverage. The analyses of structural properties and binding energies have shown that hydrogenated Me-graphene presents strong and stable \ce{C-H} bonds, and all of the carbon atoms are in $sp^3$ hybridization resulting in a boat-like favorable conformation for fully-hydrogenated Me-graphene. Our MD simulations have indicated that the hydrogenation of Me-graphene is temperature-dependent, and the covalent adsorption tends to grow by islands. Those simulations also show that the most favorable site, predicted by our DFT calculations, acts as trigger adsorption for the extensive hydrogenation.
