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Structures of medium-sized silicon clusters

机译：中型硅团簇的结构

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Silicon is the most important semiconducting material in the microelectronics industry. If current miniaturization trends continue, minimum device features will soon approach the size of atomic clusters. In this size regime, the structure and properties of materials often differ dramatically from those of the bulk. An enormous effort has been devoted to determining the structures of free silicon clusters. Although progress has been made for Si_n with n < 8, theoretical predictions for larger clusters are contradictory and none enjoy any compelling experimental support. Here we report geometries calculated for medium-sized silicon clusters using an unbiased global search with a genetic algorithm. Ion mobilities determined for these geometries by trajectory calculations are in excellent agreement with the values that we measure experimentally. The cluster geometries that we obtain do not correspond to fragments of the bulk. For n = 12-18 they are built on a structural motif consisting of a stack of Si_9 tricapped trigonal prisms. For n ≥ 19, our calculations predict that near-spherical cage structures become the most stable. The transition to these more spherical geometries occurs in the measured mobilities for slightly larger clusters than in the calculations, possibly because of entropic effects.
机译：硅是微电子工业中最重要的半导体材料。如果当前的小型化趋势继续下去，最小的器件功能将很快达到原子团簇的大小。在这种尺寸范围内，材料的结构和性能通常与本体的结构和性能显着不同。已经致力于确定自由硅簇的结构。尽管对于n <8的Si_n已经取得了进展，但对较大簇的理论预测却是自相矛盾的，没有一个有任何令人信服的实验支持。在这里，我们报告使用遗传算法通过无偏全局搜索为中型硅簇计算的几何形状。通过轨迹计算确定的这些几何形状的离子迁移率与我们实验测量的值非常一致。我们获得的簇的几何形状不对应于整体的碎片。对于n = 12-18，它们建立在结构图案上，该结构图案由一堆Si_9三边形三角棱镜组成。对于n≥19，我们的计算预测，近球形的笼形结构将变得最稳定。与计算中相比，对于稍大的群集，在测得的迁移率中会发生向更球形几何形状的过渡，这可能是由于熵效应造成的。

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