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Ab-initio calculation of the effect of stress on the chemical activity of graphene
- Source :
- Appl. Phys. Lett. 93, 171915 (2008)
- Publication Year :
- 2009
-
Abstract
- Graphene 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 $120^{o}$ and $90^{o}$; an intermediate state between $sp^{2}$ and $sp^{3}$ bonding. We use ab-initio density functional theory to study the adsorption of hydrogen on large clusters and 2D periodic models for graphene. The influence of the exchange-correlation functional on the adsorption energy is discussed.
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- Appl. Phys. Lett. 93, 171915 (2008)
- Publication Type :
- Report
- Accession number :
- edsarx.0907.3806
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/1.3010740