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Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles
Gyun-Tack Bae1, Christine M Aikens2
1Department of Chemistry Education, Chungbuk National University, Cheongju, South Korea.
Abstract:
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 (Aln , 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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