Wei Ning, Chang Cheng, Zhu Hongwei, Xu Zhiping
Applied Mechanics Laboratory, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China.
Phys Chem Chem Phys. 2014 Jun 14;16(22):10295-300. doi: 10.1039/c3cp55063j.
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that cohesion between metal atoms, as well as electronic coupling between metal atoms and graphene edges offer remarkable structural stability of the hybrid. We find that the outstanding mechanical properties of graphene allow tunable properties of the metal monatomic structures by straining the structure. The concept is extended to metal rings and helices that form at open ends of carbon nanotubes and edges of twisted graphene ribbons. These findings demonstrate the role of graphene edges as an efficient one-dimensional template for low-dimensional metal structures that are mechanotunable.
单原子金属(如银)结构可能优先在石墨烯边缘形成。我们通过基于密度泛函理论的第一性原理计算来探索它们的结构和电子性质。结果表明,金属原子之间的内聚以及金属原子与石墨烯边缘之间的电子耦合为这种杂化结构提供了显著的稳定性。我们发现,石墨烯出色的力学性能使得通过对结构施加应变能够调节金属单原子结构的性质。这一概念被扩展到在碳纳米管开口端和扭曲石墨烯带边缘形成的金属环和螺旋结构。这些发现证明了石墨烯边缘作为低维金属结构的有效一维模板的作用,这些金属结构是可机械调节的。