| Autor: |
Liao, Meng-Sheng, Bonifassi, Pierre, Leszczynski, Jerzy, Ray, Paresh C., Huang, Ming-Ju, Watts, John D. |
| Zdroj: |
The Journal of Physical Chemistry - Part A; 20240101, Issue: Preprints |
| Abstrakt: |
DFT/TDDFT calculations have been carried out for a series of silver and gold nanorod clusters (Agn, Aun, n= 12−120) whose structures are of cigar-type. Pentagonal Agnclusters with n= 49−121 and hexagonal Aunclusters with n= 14−74 were also calculated for comparison. Metal−metal distances, binding energies per atom, ionization potentials, and electron affinities were determined, and their trends with cluster size were examined. The TDDFT calculated excitation energies and oscillator strengths were fit by a Lorentz line shape modification, which gives rise to the simulated absorption spectra. The significant features of the experimental spectra for actual silver and gold nanorod particles are well reproduced by the calculations on the clusters. The calculated spectral patterns are also in agreement with previous theoretical results on different-type Agnclusters. Many differences in the calculated properties are found between the Agnand Aunclusters, which can be explained by relativistic effects. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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