One Side-Graphene Hydrogenation (Graphone): Substrate Effects
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One Side-Graphene Hydrogenation (Graphone): Substrate Effects Cristiano Francisco Woellner, Pedro Alves da Silva Autreto and Douglas S. Galvao MRS Advances / Volume 1 / Issue 20 / January 2016, pp 1429 - 1434 DOI: 10.1557/adv.2016.196, Published online: 14 March 2016
Link to this article: http://journals.cambridge.org/abstract_S2059852116001961 How to cite this article: Cristiano Francisco Woellner, Pedro Alves da Silva Autreto and Douglas S. Galvao (2016). One Side-Graphene Hydrogenation (Graphone): Substrate Effects. MRS Advances, 1, pp 1429-1434 doi:10.1557/adv.2016.196 Request Permissions : Click here
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MRS Advances © 2016 Materials Research Society DOI: 10.1557/adv.2016.196
One Side-Graphene Hydrogenation (Graphone): Substrate Effects Cristiano Francisco Woellner1, Pedro Alves da Silva Autreto1,2, Douglas S. Galvao1 1 Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil 2 Universidade Federal do ABC, Santo André-SP, 09210-580, Brazil ABSTRACT 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. 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. INTRODUCTION Since its experimental realization, graphene [1] became one of the most important subjects in materials science due to its unique and extraordinary electronic, thermal and mechanical properties. However, in its pristine form graphene is a gapless semiconductor, which limits its use in several technological applications. There are many ways to address this gap problem, for example through chemical functionalization (hydrogenation and fluorination, among others). Graphane [2-4] and graphone [5] are the most studied hydrogenated graphene forms. Graphane
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