The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, I-34151 Trieste, Italy.
J Phys Condens Matter. 2013 Oct 2;25(39):395301. doi: 10.1088/0953-8984/25/39/395301. Epub 2013 Aug 14.
Graphene under strain exhibits new fascinating properties. In this work, I show that lattice strain introduced by uniform expansion of unit cells can strongly modify the chemical properties of graphene. By employing density functional theory calculations I found that strain enhances the bonding between atomic oxygen and graphene. Strain also increases the diffusion energy barrier of atomic oxygen on graphene; however, it reduces the activation energy for oxygen migrating through the graphene sheet. Strong stability enhancement of atomic oxygen on graphene induced by strain would also change molecular oxygen dissociation reactions from endothermic to exothermic.
应变下的石墨烯展现出了令人着迷的新性质。在这项工作中，我表明通过均匀扩展单位晶格可以强烈改变石墨烯的化学性质。通过使用密度泛函理论计算，我发现应变增强了原子氧与石墨烯之间的键合。应变也增加了原子氧在石墨烯上的扩散能垒；然而，应变降低了氧穿过石墨烯片扩散的激活能。应变引起的原子氧在石墨烯上的稳定性增强也会使分子氧的离解反应从吸热变为放热。
