To reveal the interaction mechanism between lithium (Li) and silicon/graphene (Si/Gra) interface at the atomic scale, it was calculated that the energy band structure, density of states, charge transfer, radial distribution function and Li diffusion coefficient based on the first principles. The results indicated that the volume expansion of Si was effectively limited by the Si/Gra interface during Li insertion. There appeared the interface effect of Si/Gra on the combination of Li and Si atoms, according to the longer Li-C (2.9 Å) and the larger electron cloud near the Li atom at the Si/Gra interface. The better diffusion channel for Li atoms was constructed at the Si/Gra interface, due to the lower diffusion energy barrier (0.42–0.44 eV) and higher diffusion coefficient (D_Li = 0.784 × 10⁻⁴ cm²/s) for Li⁺ diffusion.

中文翻译：

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硅/石墨烯复合材料锂化的界面效应：第一原理研究

为了揭示原子尺度上锂（Li）和硅/石墨烯（Si/​​Gra）界面之间的相互作用机制，基于以下公式计算了能带结构、态密度、电荷转移、径向分布函数和Li扩散系数首要原则。结果表明，Li嵌入过程中Si的体积膨胀受到Si/Gra界面的有效限制。根据较长的Li-C（2.9 Å）和Si/Gra界面处Li原子附近较大的电子云，Si/Gra对Li和Si原子的结合出现了界面效应。^{由于Li +}具有较低的扩散能垒（0.42-0.44 eV）和较高的扩散系数（D _Li  = 0.784 × 10 ^-4  cm ² /s） ，因此在Si/Gra界面处构建了更好的Li原子扩散通道。扩散。