铝-富勒烯$\boldsymbol{\rm C_{60}}$界面的原子间相互作用
Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface
AI总结：
本研究构建铝-富勒烯$\rm C_{60}$界面原子间相互作用模型，结合密度泛函理论与分子动力学模拟，验证脱附行为与实验一致，揭示毛细效应与凝聚特性。
摘要：
我们提出了一个描述富勒烯$\rm C_{60}$与铝之间界面原子间相互作用的模型。利用密度泛函理论，我们计算了结合能以及富勒烯在$\rm Al(111)$ 平板上的位置。将所得数据用于估算碳和铝原子的Lennard-Jones（伦纳德-琼斯）势参数，该参数随后被应用于分子动力学模拟中。富勒烯从铝基底脱附的理论研究结果与文献中的实验结果吻合良好。我们还研究了浸没富勒烯的铝熔体中的毛细效应。正的界面表面能表明熔体对$\rm C_{60}$的润湿性较差。计算得到的扩散弛豫时间值比富勒烯的特征凝聚时间小约两个数量级。本文还讨论了凝聚过程的活化特性以及富勒烯之间相互作用的毛细本质。
英文摘要：
We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the $\mathrm{Al}(111)$ slab. The obtained data are applied to estimate the parameters of the Lennard-Jones potential for carbon and aluminum atoms, which is then used in molecular dynamics simulations. The results of the theoretical study of desorption of fullerenes from an aluminum substrate are in good agreement with those of the experiments from the literature. We also investigate the capillary effects in an aluminum melt with submerged fullerenes. The positive interface surface energy indicates the poor wettability of $\mathrm{C}_{60}$ by the melt. The calculated value of the diffusion relaxation time is approximately two orders of magnitude less than the characteristic coagulation time of fullerenes. The activation character of the coagulation process and the capillary nature of the interaction between fullerenes are discussed.
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