标题： 一侧石墨烯氢化（石墨烷）：基底效应 显示英文标题

标题： One Side-Graphene Hydrogenation (Graphone): Substrate Effects

摘要： 最近对石墨烯氢化过程的研究表明，氢化是通过岛状生长区域发生的，然而基底如何影响氢化动力学和/或图案形成尚未得到充分研究。 在本工作中，我们通过完全原子级的反应分子动力学模拟来解决这些问题。 我们研究了石墨烯膜（单侧氢化，即所谓的graphone结构）在不同基底（石墨烯、少层石墨烯、石墨和铂）上的结构和动力学方面。 我们的结果还表明，观察到的氢化速率对基底类型非常敏感。 对于所有研究的情况，铂基底上氢化的碳原子比例最大。 我们的结果还表明，在氢化过程的早期阶段，无论基底类型和温度如何，都会形成大量随机分布的H簇。 这些结果表明，类似于graphane的形成，形成大的完美graphone-like区域的可能性很小。 这些发现尤为重要，因为实验表明簇的形成会影响氢化石墨烯的电子输运特性。 显示英文摘要

摘要： Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated. In this work we have addressed these issues through fully atomistic reactive molecular dynamics simulations. We investigated the structural and dynamical aspects of the hydrogenation of graphene membranes (one-side hydrogenation, the so called graphone structure) on different substrates (graphene, few-layers graphene, graphite and platinum). Our results also show that the observed hydrogenation rates are very sensitive to the substrate type. For all investigated cases, the largest fraction of hydrogenated carbon atoms was for platinum substrates. Our results also show that a significant number of randomly distributed H clusters are formed during the early stages of the hydrogenation process, regardless of the type of substrate and temperature. These results suggest that, similarly to graphane formation, large perfect graphone-like domains are unlikely to be formed. These findings are especially important since experiments have showed that cluster formation influences the electronic transport properties in hydrogenated graphene.