# First-principles molecular transport calculation for the benzenedithiolate molecule

## TL;DR

This paper employs first-principles calculations combining DFT and NEGF to analyze how different electrodes and many-body effects influence electron transport in benzenedithiolate molecular junctions.

## Contribution

It introduces a comprehensive first-principles methodology to study molecular transport, including symmetry analysis and many-body effects with an extended Hubbard model.

## Key findings

- Conductance mechanisms differ between gold and platinum electrodes due to symmetry.
- Many-body effects significantly influence the charge stability and transport properties.
- Electrode material and many-body interactions are crucial for molecular device performance.

## Abstract

A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.