Oh Seungtaek, Seo Jungyoon, Choi Giheon, Lee Hwa Sung
Department of Materials Science and Chemical Engineering, Hanyang University, Ansan, Gyeonggi, 15588, Republic of Korea.
BK21 FOUR ERICA-ACE Center, Hanyang University, Ansan, Gyeonggi, 15588, Republic of Korea.
Sci Rep. 2021 Sep 16;11(1):18497. doi: 10.1038/s41598-021-97978-x.
To comprehensively investigate the adsorption geometries of organometallic molecules on graphene, CpRu fragments as an organometallic molecule is bound on highly oriented pyrolytic graphite and imaged at atomic resolution using scanning tunneling microscopy (STM) (Cp = pentamethylcyclopentadienyl). Atomic resolution imaging through STM shows that the CpRu fragments are localized above the hollow position of the hexagonal structure, and that the first graphene layer adsorbed with the fragments on the graphite redeveloped morphologically to minimize its geometric energy. For a better understanding of the adsorption site and molecular geometry, experimental results are compared with computed calculations for the graphene surface with CpRu fragments. These calculations show the adsorption geometries of the fragment on the graphene surface and the relationship between the geometric energy and molecular configuration. Our results provide the chemical anchoring geometry of molecules on the graphene surface, thereby imparting the theoretical background necessary for controlling the various properties of graphene in the future.
为了全面研究有机金属分子在石墨烯上的吸附几何结构，作为有机金属分子的CpRu片段被结合在高度取向的热解石墨上，并使用扫描隧道显微镜（STM）以原子分辨率成像（Cp = 五甲基环戊二烯基）。通过STM的原子分辨率成像表明，CpRu片段位于六边形结构的空心位置上方，并且在石墨上吸附有片段的第一层石墨烯在形态上重新发展以使其几何能量最小化。为了更好地理解吸附位点和分子几何结构，将实验结果与具有CpRu片段的石墨烯表面的计算结果进行了比较。这些计算显示了片段在石墨烯表面上的吸附几何结构以及几何能量与分子构型之间的关系。我们的结果提供了分子在石墨烯表面上的化学锚定几何结构，从而为未来控制石墨烯的各种性质提供了必要的理论背景。
