2011/08/17 by P. Havu, M. Ijäs, Mari Ijäs +2 · 18 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Adsorption #Chemical and Physical Properties of Materials #Chemical engineering #Chemical physics #Chemistry #Composite material #Graphane #Graphene #Graphene nanoribbons #Graphene research and applications #Hydrogen #Inorganic chemistry #Materials science #Nanotechnology #Optoelectronics #Organic chemistry #Oxygen #Photochemistry #Physical chemistry #Quantum and electron transport phenomena #Silicon #Silicon dioxide #Substrate (aquarium) #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.84.205423
published in Physical Review B 84(20) (American Physical Society)
arxiv created 2011/08/17 · openalex publication_date 2011/11/14 · arxiv updated 2012/01/16 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Hydrogenation of graphene on the \ensuremathα-quartz (0001) SiO2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the formation of graphane by hydrogen adsorption on graphene is energetically favored on hydroxyl- and oxygen-terminated surfaces, whereas silicon termination and reconstruction of the oxygen termination hinder adsorption. Our results indicate that in order to hydrogenate graphene on SiO2, it is beneficial to oxygenize the surface and saturate it with hydrogen. For the pristine graphene on the substrate, we find only marginal changes in the low-energy band structure for all surface terminations.