Polymer as a function of monomer: Analytical quantum modeling

TL;DR

This paper develops an analytical quantum model linking polymer properties to their monomers using Green's function in a Metal-Molecule-Metal junction, enabling calculation of transmission and density of states.

Contribution

It introduces an analytical relation between polymer and monomer properties within a quantum transport framework, based on Green's function and tight-binding approximation.

Findings

Derived expressions for transmission, DOS, and LDOS as functions of monomer Hamiltonian.

Identified a frequency of LDOS variation between polymer subunits dependent on energy.

Provided a method to predict polymer electronic properties from monomer characteristics.

Abstract

To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which is able to conduct charge. The method used in this study is based on the Green's function approach in the tight-binding approximation using basic properties of matrices. For a polymer base MMM system, transmission, density of states (DOS) and local density of states (LDOS) have been calculated as a function of the hamiltonian of the monomer. After that, we have obtained a frequency for LDOS variations in pass from a subunit to the next one which is a function of energy.