X@Si $_{32}$ X $^-_{44}$（X=Cl，Br）团簇的势能面研究
Potential energy surface study of X@Si$_{32}$X$^-_{44}$(X=Cl, Br) clusters to decipher the stabilization process of Si$_{20}$ fullerene
摘要：
尽管有几种理论预测，但通过不同方案稳定Si $_{20}$富勒烯的努力都失败了。然而，最近Tillmann { \it et. al.}成功地稳定了Si $_{20}$富勒烯，通过在表面上用8个Cl取代基和12个SiCl $_3$基团进行外嵌体修饰，并包围Cl $^-$离子。更深入地了解什么因素导致稳定，将为稳定其他感兴趣的系统开辟道路。在这里，我们采用密度泛函理论中的最小跳跃方法来理解势能面。研究表明，笼的外-内卤化物装饰改变了纯笼结构导引头势能面的玻璃性质。进一步分析全局极小值的不同性质，揭示了额外的电子不是驻留在笼中中心被包裹的原子上，而是分布在笼上，增加了包裹能，从而稳定了系统。我们还提供了不同类型外-内卤化物装饰物的稳定性估计及其在实验中的可行实现。
英文摘要：
Efforts toward stabilization of the Si$_{20}$ fullerene through different schemes have failed despite several theoretical predictions. However, recently Tillmann {\it et. al.} succeeded to stabilize the Si$_{20}$ fullerene through exohedral decoration with eight Cl substituents and twelve SiCl$_3$ groups on the surface and enclosing Cl$^-$ ion. A deeper understanding on what factors lead to stabilization will open the path for stabilizing other systems of interest. Here, we employ the minima hopping method within density functional theory to understand the potential energy surface. The study shows that the exo-endo halide decoration of the cage alters the glassy nature of the potential energy surface of pure cage to structure seeker. Further analysis of different properties of the global minima, reveal that the extra electron instead of residing on the central encapsulated atom in the cage, it is distributed on the cage and increases the encapsulation energy; thereby stabilizing the system. We also provide estimates of the stability for different kind of exo-endo halide decorations and their feasible realization in experiments.
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