Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.
J Chem Phys. 2013 Apr 7;138(13):134703. doi: 10.1063/1.4798348.
The formation of Pt-Ru nanoclusters (NCs) by sequential deposition of Pt and Ru on a periodically rumpled graphene sheet supported on Ru(0001) is analyzed by atomistic-level modeling and kinetic Monte Carlo simulations. The "coarse-scale" periodic variation of the adsorption energy of metal adatoms across the graphene sheet directs the assembly of NCs to a periodic array of thermodynamically preferred locations. The modeling describes not only just the NC densities and size distributions, but also the composition distribution for mixed NCs. A strong dependence of these quantities on the deposition order is primarily related to different effective mobilities of Pt and Ru on the supported graphene.
通过在 Ru(0001) 上支撑的周期性褶皱石墨烯片上顺序沉积 Pt 和 Ru，形成 Pt-Ru 纳米团簇 (NCs) 的过程通过原子级建模和动力学蒙特卡罗模拟进行了分析。横跨石墨烯片的金属 adatoms 吸附能的“粗尺度”周期性变化指导 NCs 的组装到热力学上优选位置的周期性阵列。该模型不仅描述了 NC 的密度和尺寸分布，还描述了混合 NC 的组成分布。这些量对沉积顺序的强烈依赖主要与支撑石墨烯上 Pt 和 Ru 的不同有效迁移率有关。
