TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers.

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 nanor

SUBMITTER: Alkan F 

PROVIDER: S-EPMC6196343 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature