The characterisation and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nanodevices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo and endo absorption of Cu in Si n clusters and showed that, for n larger than 9, it is possible to find endohedral clusters. Unfortunately, no global searches have confirmed this observation, which is based on local optimisations of plausible structures. Here, we use parallel genetic algorithms (GAs), as implemented in our modified genetic algorithms (MGAC) software, directly coupled with density functional theory energy calculations to show that the global search of CuSi n cluster structures does not find endohedral clusters for n < 8 but finds them for n ≥ 10.

中文翻译：

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CuSinclusters中exotoendoCu吸收的转变：遗传算法密度泛函理论研究

金属硅簇结构的表征和预测对于纳米技术研究很重要，因为这些簇可以用作纳米器件、集成电路和太阳能电池的构建块。几位作者假设在 Si n 簇中 Cu 的外吸收和内吸收之间存在过渡，并表明，对于大于 9 的 n，有可能找到内嵌簇。不幸的是，没有全球搜索证实了这一观察结果，这是基于合理结构的局部优化。在这里，我们使用并行遗传算法 (GA)，如在我们的修改遗传算法 (MGAC) 软件中实现的，直接与密度泛函理论能量计算相结合，以表明 CuSi n 簇结构的全局搜索没有找到 n <