English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/13043
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


First-principles calculation of the effect of stress on the chemical activity of graphene

AuthorsAndrés, Pedro L. de ; Vergés, José A.
chemical bond
Issue Date2008
PublisherAmerican Institute of Physics
AbstractGraphene layers are stable, hard, and relatively inert. We study how tensile stress affects sigma and pi bonds and the resulting change in the chemical activity. Stress affects more strongly pi bonds that can become chemically active and bind to adsorbed species more strongly. Upon stretch, single C bonds are activated in a geometry mixing 120 and 90 degrees, an intermediate state between sp2 and sp3 bonding. We use ab initio density functional theory to study the adsorption of hydrogen on large clusters and two-dimensional periodic models for graphene. The influence of the exchange-correlation functional on the adsorption energy is discussed.
Publisher version (URL)http://dx.doi.org/10.1063/1.3010740
Appears in Collections:(ICMM) Artículos
Files in This Item:
File Description SizeFormat 
Appl.Phys.Lett.93.171915.pdf934,52 kBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.