WP2

Modelling Nanomaterials and their Raman Spectra

Objectives

Modelling Raman spectra of NMs to provide non-empirical Raman spectra correlations of NMs modulated for extrinsic properties. Simulation allows a full control of the systems composition and gets rid of experimental uncertainties in measurements, enabling i) the computation of experiment-free Raman spectra to be used as reference for harmonisation (O2) ii) interpretation of Raman spectra from non-empirical sources to analyse and guide different stages of the demonstrators’ products life cycle (O6).

Methodology

We will simulate by state-of-the-art ab initio Density Functional Theory based calculations the intrinsic properties of materials at the atomic scale correlated with their specific extrinsic properties that can affect their first order Raman spectrum, such as material disorder, point defect concentration, presence of liquid solvent or matrix embedding. Molecular models will be built to predict nanomaterial response for Raman-active materials design (references and products) of interest for the demonstrators. The simulated Raman spectra will be used as a non-empirical reference for automatisation of Raman spectra analysis, as well as a way to interpret physico-chemical processes involved in the industrial applications.

Work Package Leader

Mónica Calatayud, Sorbonne University