Carbon supported metal oxide nanoparticles hold promise for various future applications in diverse areas including spintronics, catalysis and biomedicine. These applications, however, typically depend on the structure and morphology of the nanoparticles. In this contribution, we employ classical molecular dynamic simulations based on a recently developed force field to study the structural properties of Cr₂O₃ nanoclusters over graphene and carbon nanotubes. We observe that Cr₂O₃ nanoclusters tend to aggregate over both freestanding graphene and carbon nanotubes and form larger nanoclusters. These large nanoclusters are characterized by their worm-like shape with a lattice constant similar to that of bulk Cr₂O₃. We also investigate the structural deformation induced in graphene due to the presence of Cr₂O₃ nanoclusters.

中文翻译：

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石墨烯片和碳纳米管上Cr ₂ O ₃纳米团簇的形成

碳负载的金属氧化物纳米粒子在自旋电子学，催化和生物医学等各个领域的各种未来应用中都具有广阔的前景。然而，这些应用通常取决于纳米颗粒的结构和形态。在此贡献中，我们基于最近开发的力场采用经典的分子动力学模拟来研究Cr ₂ O ₃纳米团簇在石墨烯和碳纳米管上的结构特性。我们观察到Cr ₂ O ₃纳米团簇倾向于在独立的石墨烯和碳纳米管上聚集并形成更大的纳米团簇。这些大型纳米团簇的特征是蠕虫状，其晶格常数与本体Cr ₂相似O ₃。我们还研究了由于存在Cr ₂ O ₃纳米团簇而在石墨烯中引起的结构变形。