ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2018
TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Understanding Molecular Excited States at the Metal-Molecule Interface via Transition Density Matrix AnalysisA Case Study of Azobenzene Thiols on Gold.ACS physical chemistry Au · 2026Article
- Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics.Chemical reviews · 2023Review
- In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration.International journal of molecular sciences · 2023Article
- A review on the use of DFT for the prediction of the properties of nanomaterials.RSC advances · 2021Review
- Insight on the Coupling of Plasmonic Nanoparticles from Near-Field Spectra Determined via Discrete Dipole Approximations.The journal of physical chemistry. C, Nanomaterials and interfaces · 2021Article
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Authors and funding
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Abstract
Here, we perform theoretical investigation using time-dependent density functional theory (TD-DFT) and time-dependent density functional tight binding (TD-DFTB) for the electronic structure and optical properties of silver nanorods. TD-DFTB generally performs well for the accurate description of optical properties with respect to the size and type of dimer assembly of silver nanorods compared to TD-DFT. However, the energies and intensities of the longitudinal and transverse peaks of the nanorods are somewhat underestimated with TD-DFTB compared to the values calculated at the TD-DFT level. By exploiting the computational efficiency of TD-DFTB, we also extend our investigation to longer nanorods and their dimers containing up to ∼2000 atoms. Our results show that the coupling between nanorods and the resulting optical properties of the dimer assemblies are quite dependent on the length of the monomers. In all cases, the energy shifts in dimers as a function of the gap distance deviate significantly from the dipole-dipole interaction model. Moreover, a comparison of the best-fit curves for the dependence of the fractional shifts (Δλ/λ
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