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Adsorption and growth morphology of rare-earth metals on graphene studied by ab initio calculations and scanning tunneling microscopy

机译:通过从头算和扫描隧道显微镜研究稀土金属在石墨烯上的吸附和生长形态

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摘要

Adsorption of rare-earth (RE) adatoms (Nd, Gd, Eu, and Yb) on graphene was studied by first-principles calculations based on the density-functional theory. The calculations show that the hollow site of graphene is the energetically favorable adsorption site for all the RE adatoms studied. The adsorption energies and diffusion barriers of Nd and Gd on graphene are found to be larger than those of Eu and Yb. Comparison with scanning tunneling microscopy experiments for Gd and Eu epitaxially grown on graphene confirms these calculated adsorption and barrier differences, since fractal-like islands are observed for Gd and flat-topped crystalline islands for Eu. The formation of flat Eu islands on graphene can be attributed to its low diffusion barrier and relatively larger ratio of adsorption energy to its bulk cohesive energy. The interactions between the Nd and Gd adatoms and graphene cause noticeable in-plane lattice distortions in the graphene layer. Adsorption of the RE adatoms on graphene also induces significant electric dipole and magnetic moments.
机译:通过基于密度泛函理论的第一性原理计算研究了稀土(RE)原子(Nd,Gd,Eu和Yb)在石墨烯上的吸附。计算表明,石墨烯的空心位点是所有研究的稀土原子在能量上有利的吸附位点。发现Nd和Gd在石墨烯上的吸附能和扩散势垒比Eu和Yb更大。与外延生长在石墨烯上的Gd和Eu的扫描隧道显微镜实验进行比较,证实了这些计算的吸附和势垒差异,因为对于Gd观察到了分形的岛,而对于Eu则观察到了平顶的晶体岛。石墨烯上平坦的Eu岛的形成可归因于其低扩散势垒和相对较大的吸附能与其整体内聚能之比。 Nd和Gd原子与石墨烯之间的相互作用导致石墨烯层中明显的面内晶格畸变。 RE吸附原子在石墨烯上的吸附也会引起明显的电偶极子和磁矩。

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  • 来源
    《Physical review》 |2010年第24期|p.245408.1-245408.7|共7页
  • 作者单位

    State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun,Jilin 130021, People's Republic of China ,Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames,Iowa 50011, USA;

    Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames,Iowa 50011, USA;

    Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames,Iowa 50011, USA;

    Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames,Iowa 50011, USA;

    Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames,Iowa 50011, USA;

    State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun,Jilin 130021, People's Republic of China ,College of Physics, and Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory,Qingdao University, Qingdao, Shandong 266071, People's Republic of China;

    Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames,Iowa 50011, USA;

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  • 正文语种 eng
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  • 关键词

    ab initio calculations of adsorbate structure and reactions; electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; impurity and defect levels; energy states of adsorbed species;

    机译:从头计算吸附物的结构和反应;纳米级材料的电子结构:簇;纳米颗粒;纳米管和纳米晶体;杂质和缺陷水平;吸附物质的能态;

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