Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 48, Pages 12701-12708Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp105354n
Keywords
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Funding
- NSF-CREST [HRD-0833178]
- DoD [W912HZ-06-C-0057]
- NSF-PREM [DMR-0611539]
- Direct For Education and Human Resources
- Division Of Human Resource Development [833178] Funding Source: National Science Foundation
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DFT/TDDFT calculations have been carried out for a series of silver and gold nanorod clusters (Ag-n, Au-n, n = 12-120) whose structures are of cigar-type. Pentagonal Ag-n clusters with n = 49-121 and hexagonal Au-n clusters 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 Ag-n clusters. Many differences in the calculated properties are found between the Ag-n and Au-n clusters, which can be explained by relativistic effects.
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