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Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

Published online by Cambridge University Press:  15 May 2015

Pedro A. S. Autreto  and
Douglas S. Galvao
Pedro A. S. Autreto
Affiliation:
Instituto de Física ‘Gleb Wataghin’, Universidade Estadual de Campinas, 13083-970, Campinas, São Paulo, Brazil.
Douglas S. Galvao
Affiliation:
Instituto de Física ‘Gleb Wataghin’, Universidade Estadual de Campinas, 13083-970, Campinas, São Paulo, Brazil.
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Abstract

Graphyne is a generic name for a carbon allotrope family of 2D structures, where acetylenic groups connect benzenoid rings, with the coexistence of sp and sp2 hybridized carbon atoms. In this work we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics and structural changes of the hydrogenation of α, β, and γ graphyne forms. Our results showed that the existence of different sites for hydrogen bonding, related to single and triple bonds, makes the process of incorporating hydrogen atoms into graphyne membranes much more complex than the graphene ones. Our results also show that hydrogenation reactions are strongly site dependent and that the sp-hybridized carbon atoms are the preferential sites to chemical attacks. In our cases, the effectiveness of the hydrogenation (estimated from the number of hydrogen atoms covalently bonded to carbon atoms) follows the α, β, γ-graphyne structure ordering.

Keywords

nanostructuresimulationreactivity
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1726: Symposium J – Emerging Non-Graphene 2D Atomic Layers and van der Waals Solids , 2015 , mrsf14-1726-j02-02
Copyright
Copyright © Materials Research Society 2015 

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