Nonexistence of the decahedral Si20H20 cage: Levinthal's paradox revisited
Nonexistence of the decahedral
Si20H20
cage: Levinthal's paradox revisited
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十面体 Si20H20 笼的不存在：重新审视莱文塔尔悖论
DOI：
10.1103/physrevb.101.214303
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发表时间：
2020
影响因子：
3.7
通讯作者：
S. Goedecker
中科院分区：
文献类型：
--
作者：
D. De;Bastian Schaefer;B. von Issendorff;S. Goedecker
十面体笼是氢饱和的Si20H20富勒烯的理论上建立的基态。然而，它从未被实验观察到。基于对势能面的广泛探索，并通过构建从可能的初始结构到Si 20 H20基态的理论反应途径，我们表明，没有朝向全局最小值的驱动力。存在大量的中间结构，主要由倒塌的笼子组成。在实验相关的时间尺度上，访问所有这些中间态以找到基态是不可能的。以这种方式，基态在动力学上变得不可接近。我们对比的势能景观的Si 20 H20与C60的冷凝自发形成的功能。
The decahedral cage is the theoretically established ground state of the hydrogen saturated Si20H20 fullerene. However it has never been observed experimentally. Based on an extensive exploration of the potential energy surface and by constructing theoretical reaction pathways from possible initial structures to the ground state of Si20H20, we show that there is no driving force towards the global minimum. There exists a huge number of intermediate structures that consist mainly of collapsed cages. Visiting all these intermediate states to find the ground state is not possible on experimentally relevant time scales. In this way the ground state becomes kinetically inaccessible. We contrast the features of the potential energy landscape of Si20H20 with that of C60 which spontaneously forms by condensation.
影响因子：
3.7
作者：
Alexander Willand;Matthias Gramzow;S. Ghasemi;L. Genovese;T. Deutsch;K. Reuter;S. Goedecker
通讯作者：
Alexander Willand;Matthias Gramzow;S. Ghasemi;L. Genovese;T. Deutsch;K. Reuter;S. Goedecker