arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 1806.08993cond-mat.mtrl-sci
收藏

硅-氢纳米团簇中体积和表面等离子体激元的GW方法研究

Study of volume and surface plasmons in small silicon-hydrogen nanoclusters by GW method

N. L. Matsko

摘要:

对Si和Si-氢纳米团簇中的表面和体积等离子体激发进行了数值计算,范围为Si $_{10}$ -Si $_{60}$和Si $_3$ H $_8$ -Si $_{39}$ H $_{40}$。一些纳米团簇结构是使用进化算法获得的,其他的是从数据库中获得的。采用GW法计算了结构的响应函数和自能。所应用的方法显示出与实验一致的结果(除了plasmaron文物)和足够的灵敏度,允许调查的集群结构和大小对等离子体激发的特定属性的影响。在所研究的硅和硅氢纳米团簇中,表面是影响等离子体激元性质的关键因素之一。团簇表面硅悬挂键的钝化改变了等离子体激元的频率,并显着降低了它们的阻尼。它使得表面和体积等离子体振子即使在小的集群是清楚地区分。

英文摘要:

Numerical calculations of surface and volume plasma excitations in silicon and silicon-hydrogen nanoclusters in the range Si$_{10}$-Si$_{60}$ and Si$_3$H$_8$-Si$_{39}$H$_{40}$ are performed. Some nanocluster structures were obtained using the evolutionary algorithm, others were taken from the database. The GW method was used to calculate the response function and self-energy of the structures under study. The applied method shows the results consistent with the experiment (except plasmaron artifacts) and sufficient sensitivity allowing to investigate the effect of the cluster structure and size on the specific properties of plasma excitations. In the studied silicon and silicon-hydrogen nanoclusters the surface is one of the key factors affecting the properties of the plasmons. Passivation of silicon dangling bonds on cluster surface changes frequency of plasmons and significantly decreases their damping. It makes the surface and volume plasmons to be clearly distinguishable even in small clusters.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑