Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime.

ABSTRACT: The optical properties of metallic nanoparticles with nanometre dimensions exhibit features that cannot be described by classical electrodynamics. In this quantum size regime, the near-field properties are significantly modified and depend strongly on the geometric arrangements. However, simulating realistically sized systems while retaining the atomistic description remains computationally intractable for fully quantum mechanical approaches. Here we introduce an atomistic electrodynamics model where the traditional description of nanoparticles in terms of a macroscopic homogenous dielectric constant is replaced by an atomic representation with dielectric properties that depend on the local chemical environment. This model provides a unified description of bare and ligand-coated nanopartic

SUBMITTER: Chen X 

PROVIDER: S-EPMC5512832 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature