Structural metastability of endohedral silicon fullerenes
Structural metastability of endohedral silicon fullerenes
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DOI：
10.1103/physrevb.81.201405
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发表时间：
2010-03
影响因子：
3.7
通讯作者：
Alexander Willand;Matthias Gramzow;S. Ghasemi;L. Genovese;T. Deutsch;K. Reuter;S. Goedecker
中科院分区：
文献类型：
--
作者：
Alexander Willand;Matthias Gramzow;S. Ghasemi;L. Genovese;T. Deutsch;K. Reuter;S. Goedecker
内掺杂 Si20 富勒烯似乎是纳米材料的有吸引力的构建模块。我们通过密度泛函理论中的无偏且系统的全局几何优化方法研究了它们的结构稳定性。对于各种金属掺杂原子，仅探索玻恩奥本海默表面的适度数量的局部最小值就足够了，以找到与初始内面笼明显不同但在能量方面更有利的结构。因此，先前提出的结构都是亚稳态的。
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory. For a wide range of metal doping atoms, it was sufficient to explore the Born Oppenheimer surface for only a moderate number of local minima to find structures that clearly differ from the initial endohedral cages, but are considerably more favorable in terms of energy. Previously proposed structures are thus all metastable.