低Z原子在碳片中的渗透：能垒和形变效应的密度泛函理论研究
Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects
摘要：
能量和几何方面的低Z原子通过石墨烯片的渗透进行了研究。用密度泛函理论计算了H、He、Li和Be原子在几个表面位置和B、C、O和Ne原子在空心位置的渗透能垒和形变。石墨烯是由大平面多环芳烃模拟和收敛的能量势垒和变形曲线随着这些烃的尺寸的增加进行了研究。在三种不同的相互作用制度实现不同的几何约束下，所考虑的原子的有效能量曲线。除了裸石墨烯模型外，还研究了低Z原子与100%氢化晕苯之间的相互作用。绝热势垒的范围从约5 eV（1 eV = 1.602 x 10-19 J）的H到约20 eV的Ne。观察到的O和C和B和Be与氢化晕苯相互作用时，通过临时化学键的渗透促进。结果与现有的实验和理论工作符合得很好，反映了氢轰击石墨（0001）表面动力学的基本物理过程。模拟化学溅射石墨在混合材料的情况下，因为它将是在下一步聚变实验ITER和潜在的建设的影响进行了讨论。
英文摘要：
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several surface sites and at a hollow site for atoms B, C, O and Ne atoms. Graphene is modeled by large planar polycyclic aromatic hydrocarbons and the convergence of both energy barriers and deformation curves with increasing size of these hydrocarbons is investigated. Effective energy curves are summarized for the atoms under consideration in three different interaction regimes realized different geometrical constraints. In addition to the bare graphene model, the interaction between low-Z atoms and 100% hydrogenated coronene as a model for graphane is also investigated. The adiabatic barriers range from about 5 eV (1 eV = 1.602 x 10-19 J) for H to about 20 eV for Ne. Facilitation of the permeation by temporary chemical bonding is observed for O and C and for B and Be when interacting with hydrogenated coronene. The results are in good agreement with existing experimental and theoretical work and reflect the essential physics of the dynamics of H bombardment of graphite (0001) surfaces. Implications for modeling chemical sputtering of graphite in a mixed-material scenario as it will be the case in the next step fusion experiment ITER and potential building are discussed.
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