First Principles Modeling of Equilibrium Geometries and Optical Properties of Metamaterials Composed of Organic Molecules, Polymers, and Metallic Nanofilms
A.V. Gavrilenko, C.S. McKinney, C.E. Bonner, V.I. Gavrilenko
Norfolk State University, US
Keywords: first principles, dft, metamaterials
Abstract:Numerous experimental results indicate strong electronic processes modifications of the interfaces between nanostructured metals and organic substances. The nature of these interactions still remains not well understood, requiring ab initio modeling and simulations, since the literature is surprisingly scarce [1,2]. The goal of the present work is to study ground state configurations and optical properties of nanostructured materials composed of different organic molecules (ethanol, methanol, and laser dyes), polymers, and Ag- and Au-nanofilms using the state-of-the-art simulation methods based on the first principle density functional theory (DFT). The systems studied in this work are widely used in modern nanotechnology and extensively studied experimentally. The results of the present study contribute to the further understanding of the chemical mechanism affecting optics of nanomaterials that is actively being debated in the literature.