Hydrogen uptake by graphene and nucleation of graphane

Tsetseris, L; Pantelides, ST

dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Pantelides, ST	en
dc.date.accessioned	2014-03-01T02:09:18Z
dc.date.available	2014-03-01T02:09:18Z
dc.date.issued	2012	en
dc.identifier.issn	00222461	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/29803
dc.subject.other	Defect-free	en
dc.subject.other	Density-functional theory calculations	en
dc.subject.other	Electronic materials	en
dc.subject.other	Hydrogen clusters	en
dc.subject.other	Hydrogen molecule	en
dc.subject.other	Hydrogen reaction	en
dc.subject.other	Hydrogen uptake	en
dc.subject.other	Reaction energy	en
dc.subject.other	Calculations	en
dc.subject.other	Chemisorption	en
dc.subject.other	Density functional theory	en
dc.subject.other	Hybrid systems	en
dc.subject.other	Hydrogen	en
dc.subject.other	Graphene	en
dc.title	Hydrogen uptake by graphene and nucleation of graphane	en
heal.type	journalArticle	en
heal.identifier.primary	10.1007/s10853-012-6447-6	en
heal.identifier.secondary	http://dx.doi.org/10.1007/s10853-012-6447-6	en
heal.publicationDate	2012	en
heal.abstract	Reactions of hydrogen with electronic materials are important for the operation of related devices. Here we use first-principles density-functional theory calculations to describe hydrogen reactions on pristine and defective graphene. We show that small hydrogen clusters on defect-free graphene are unstable against emission of hydrogen molecules and that the associated reaction energies and barriers have a subtle dependence on the type of the clusters. In contrast, chemisorption of hydrogen in the vicinity of graphene vacancies leads to progressively larger clusters of adatoms and, eventually, to formation of graphane. The results are relevant to the optimization of graphene- and graphane-based devices, as well to the creation of graphene-graphane hybrid systems. © 2012 Springer Science+Business Media, LLC.	en
heal.journalName	Journal of Materials Science	en
dc.identifier.doi	10.1007/s10853-012-6447-6	en
dc.identifier.volume	47	en
dc.identifier.issue	21	en
dc.identifier.spage	7571	en
dc.identifier.epage	7579	en