Ab-initio calculation of the effect of stress on the chemical activity of graphene
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 $120^{o}$ 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.
cond-mat.mtrl-sci↗