Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
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DOI：
10.1016/j.apsusc.2022.154912
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发表时间：
2022-09-28
影响因子：
6.7
通讯作者：
Jolley, Kenny
中科院分区：
文献类型：
--
作者：
McHugh, James G.;Mouratidis, Pavlos;Jolley, Kenny
金属原子掺杂剂的扩散、渗透和嵌入是工程和纳米技术中各种石墨应用的重要问题。我们已经进行了系统的第一性原理计算的行为钌纳米团簇的石墨烯单层和插入到双层。我们的计算结果表明，在一个足够高的密度的单个Ru原子的mentials，插入的原子可以剪切周围的晶格AA堆叠配置，这种效果减弱与集群的大小。此外，层间堆叠配置，反过来，有一个显着的影响集群扩散。因此，我们发现不同的趋势扩散作为集群大小和层间堆叠的函数。对于单层石墨烯和AA石墨烯双层，小簇的形成通常降低扩散势垒，而对于优选的AB堆叠配置发现相反的行为。这些结果表明，局部杂质浓度和层间错位的条件能够调节金属杂质在石墨中的扩散率。
The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the behaviour of ruthenium nanoclusters on a graphene monolayer and intercalated into a bilayer. Our computational results show that at a sufficiently high density of single Ru atom interstitials, intercalated atoms can shear the surrounding lattice to an AA stacking configuration, an effect which weakens with increasing cluster size. Moreover, the interlayer stacking configuration, in turn, has a significant effect on cluster diffusion. We therefore find different trends in diffusivity as a function of cluster size and interlayer stacking. For monolayer graphene and an AA graphene bilayer, the formation of small clusters generally lowers diffusion barriers, while the opposite behaviour is found for the preferred AB stacking configuration. These results demonstrate that conditions of local impurity concentration and interlayer disregistry are able to regulate the diffusivity of metallic impurities in graphite.