The plasmonic properties of tetrahedral aluminum nanoparticles have been investigated using time-dependent functional theory (TDDFT) calculations. The excitation energies are calculated for tetrahedral aluminum nanoparticles (Al_n, n = 10–120) with different charge states. The BP86/DZ model is used to perform geometric optimization calculations for these clusters. The SAOP/DZ and LB94/DZ levels of theory have been used for the excitation energy calculations of these tetrahedral aluminum clusters. The absorption peaks are red-shifted upon increasing the size of the aluminum nanoparticles.

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四面体铝纳米粒子光学性质的时变密度泛函理论研究

已经使用时间相关泛函理论 (TDDFT) 计算研究了四面体铝纳米粒子的等离子体特性。计算 具有不同电荷状态的四面体铝纳米粒子 (Al _n , n = 10–120) 的激发能量。BP86/DZ 模型用于对这些集群进行几何优化计算。SAOP/DZ 和 LB94/DZ 理论水平已被用于这些四面体铝簇的激发能计算。随着铝纳米粒子尺寸的增加，吸收峰发生红移。