研究目的
To propose a metal-enhanced approach to hydrogenate graphene with atomic pattern that enables to produce hydrogenation pattern on demand.
研究成果
In summary, we have demonstrated that certain selected metals (Cu, Ag and Al) can effectively promote graphene hydrogenation, which is ascribed to the presence of negative charges on graphene transferred from metal substrates. The metal-enhanced hydrogenation only takes place on carbon atoms that are closely connected with the underneath metal atoms, which makes it possible to control H-decoration atomic pattern by predesigned metal distributions at atomic-scale, even to directly write nano electronic circuits on graphene. The observed linear relationship between hydrogen coverage and induced bandgap energy for different H-decoration patterns provides a convenient knob to manipulate graphene electronic structures.
研究不足
The technical and application constraints of the experiments, as well as potential areas for optimization, are not explicitly mentioned in the abstract.
1：Experimental Design and Method Selection:
First-principles simulations were conducted at the density functional theory (DFT) level, with model systems of graphene attached by metal atoms. Geometric and electronic properties were computed using the Vienna ab initio Simulation package (VASP) with the frozen-core all-electron projector augmented wave (PAW) model and Perdew-Burke-Ernzerhof (PBE) functions. The DFT-D2 method was applied to include vdW interaction corrections. A kinetic energy cutoff of 460 eV was used for the plane-wave expansion of the electronic wave function. The convergence criterions of force and energy were set as 0.01 eV ??1 and 10?5 eV, respectively. A Gaussian smearing of 0.1 eV was applied for optimizations. A k-point grid with a 16 × 16 × 1 Monkhorst-Pack mesh for single graphene unit cell was chosen for sampling the first Brillouin zone. Charge transfer effect was examined with the DDEC6 method. The SSW HOWTOs program was applied to search reasonable testing structures which were used for later transition state (TS) optimization with the climbing image nudged elastic band (CI-NEB) method.
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