DOI: 10.1063/1.3010740. First-principles calculation of the effect of stress on the chemical activity of graphene

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

10.1063/1.3010740

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects σ and π bonds and the resulting change in the chemical activity. Stress affects more strongly π 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°, 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.

Bibliography

de Andres, P. L., & VergÃ©s, J. A. (2008). First-principles calculation of the effect of stress on the chemical activity of graphene. Applied Physics Letters, 93(17).

Authors 2

P. L. de Andres (first)
J. A. Vergés (additional)

References 30 Referenced 50

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Dates

Type	When
Created	16 years, 9 months ago (Nov. 8, 2008, 11:18 a.m.)
Deposited	2 years, 1 month ago (June 27, 2023, 3:19 p.m.)
Indexed	3 weeks, 6 days ago (July 30, 2025, 6:52 a.m.)
Issued	16 years, 9 months ago (Oct. 27, 2008)
Published	16 years, 9 months ago (Oct. 27, 2008)
Published Online	16 years, 9 months ago (Oct. 31, 2008)
Published Print	16 years, 9 months ago (Oct. 27, 2008)

Funders 0

None

BibTeX

@article{de_Andres_2008, title={First-principles calculation of the effect of stress on the chemical activity of graphene}, volume={93}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.3010740}, DOI={10.1063/1.3010740}, number={17}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={de Andres, P. L. and Vergés, J. A.}, year={2008}, month=oct }

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