First-principle density-functional calculation of the Raman spectra of BEDT-TTF

TL;DR

This study uses first-principles density-functional theory to accurately calculate the Raman spectra of neutral BEDT-TTF molecules, revealing insights into their stable conformations and relation to disorder.

Contribution

It provides the first-principles calculation of BEDT-TTF Raman spectra and analyzes molecular conformations related to disorder.

Findings

Calculated spectra match experimental data

Planar structure is unstable for neutral BEDT-TTF

Identified three conformations linked to disorder

Abstract

We present a first-principles density-functional calculation for the Raman spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement with experimental results. We show that a planar structure is not a stable state of a neutral BEDT-TTF molecule. We consider three possible conformations and discuss their relation to disorder in these systems.