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~4He clusters adsorbed on graphene

机译：〜4He团簇吸附在石墨烯上

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摘要

We report the results of a study of ~4He_N clusters, for 2 ≤ N ≤ 40, adsorbed on one and both sides of a graphene sheet. The ground-state properties are determined using variational and diffusion Monte Carlo calculations at zero temperature, and in addition path integral Monte Carlo simulations at finite temperature are performed for some selected cluster sizes. For the interaction of helium atoms with graphene, we compare several models: a smooth He-graphene potential that depends only on the distance to the graphene sheet and potentials constructed as a sum of individual He-C interactions where two possibilities for this He-C interaction are tested. In this way, we assess the effect of corrugation on the binding properties of helium clusters. Furthermore, we study the influence that the graphene-mediated McLachlan dispersion energy has on the He-He interaction. The McLachlan interaction weakens the attraction between helium atoms, which turns out to have a significant effect on the binding energy and the shape of adsorbed ~4He clusters. We find that clusters adsorbed on opposite sides of graphene are bound, but according to the He-He pair distribution function across the graphene sheet, pair correlations are very weak. For a large enough number of particles, solidlike 3~(1/2) × 3~(1/2) structures start to become energetically preferred for the model of anisotropic corrugation without the McLachlan interaction. For the other models, the ground state of the studied clusters is clearly liquidlike.
机译：我们报告了〜4He_N团簇的研究结果，其中2≤N≤40，吸附在石墨烯片的一面和两面。使用零温度下的变分和扩散蒙特卡洛计算确定基态属性，此外，还对某些选定的簇尺寸执行了有限温度下的路径积分蒙特卡洛模拟。对于氦原子与石墨烯的相互作用，我们比较了几种模型：光滑的He-石墨烯电势，该电势仅取决于与石墨烯片的距离，以及构造为单个He-C相互作用之和的电势，其中该He-C的两种可能性互动进行了测试。通过这种方式，我们评估了波纹对氦团簇结合性能的影响。此外，我们研究了石墨烯介导的McLachlan分散能对He-He相互作用的影响。 McLachlan相互作用减弱了氦原子之间的吸引力，这对结合能和〜4He团簇的吸附形状具有重大影响。我们发现吸附在石墨烯相对两侧的簇被束缚，但是根据跨石墨烯片的He-He对分布函数，对相关性非常弱。对于足够多的颗粒，固体状3〜（1/2）×3〜（1/2）结构开始在无McLachlan相互作用的各向异性波纹模型中成为能量首选。对于其他模型，研究的星团的基态显然是液态的。

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  • 来源
    《Physical review》 |2013年第12期|125416.1-125416.13|共13页
  • 作者

    L.Vranjes Markic; P. Stipanovic; I. Beslic; R. E. Zillich;

  • 作者单位

    Faculty of Science, University of Split, HR-21000 Split, Croatia;

    Faculty of Science, University of Split, HR-21000 Split, Croatia;

    Faculty of Science, University of Split, HR-21000 Split, Croatia,Departament de Fisica i Enginyeria Nuclear, Universitat Politecnica de Catalunya, Campus Nord B4-B5, E-08034 Barcelona, Spain;

    Institut fuer Theoretische Physik, Johannes Kepler Universitaet, A 4040 Linz, Austria,Institute for Quantum Optics and Quantum Information (IQOQI), Austrian Academy of Sciences, 6020 Innsbruck, Austria;

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  • 正文语种 eng
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  • 关键词

    adsorbate structure (binding sites, geometry); atomic and molecular clusters;

    机译：吸附物结构（结合位点;几何形状）;原子和分子簇;

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