Description du projet
Une spectroscopie moléculaire avancée pour les systèmes de matériaux nanostructurés
S’appuyant sur les diverses façons dont les différents types de matière interagissent avec le rayonnement électromagnétique, la spectroscopie a été indispensable à la détection, l’identification et la quantification de la composition moléculaire ou structurelle d’un échantillon. Les techniques spectroscopiques ont considérablement progressé et, aujourd’hui, les nouvelles méthodes de calcul informatique viennent encore renforcer les capacités du matériel à isoler les molécules ou les systèmes moléculaires dans les solutions. Cependant, ces méthodes ne sont actuellement pas applicables à la caractérisation de systèmes de solides nanostructurés complexes, tels que le graphène ou les nanoparticules métalliques, qui sont importants sur le plan industriel et économique. Le projet GEMS, financé par l’UE, comblera cette lacune majeure et assurera la compatibilité avec les logiciels de chimie computationnelle couramment utilisés pour obtenir un impact maximal.
Objectif
Recently, there has been a paradigmatic shift in experimental molecular spectroscopy, with new methods focusing on the study of molecules embedded within complex supramolecular/nanostructured aggregates. In the past, molecular spectroscopy has benefitted from the synergistic developments of accurate and cost-effective computational protocols for the simulation of a wide variety of spectroscopies. These methods, however, have been limited to isolated molecules or systems in solution, therefore are inadequate to describe the spectroscopy of complex nanostructured systems. The aim of GEMS is to bridge this gap, and to provide a coherent theoretical description and cost-effective computational tools for the simulation of spectra of molecules interacting with metal nano-particles, metal nanoaggregates and graphene sheets.
To this end, I will develop a novel frequency-dependent multilayer Quantum Mechanical (QM)/Molecular Mechanics (MM) embedding approach, general enough to be extendable to spectroscopic signals by using the machinery of quantum chemistry and able to treat any kind of plasmonic external environment by resorting to the same theoretical framework, but introducing its specificities through an accurate modelling and parametrization of the classical portion. The model will be interfaced with widely used computational chemistry software packages, so to maximize its use by the scientific community, and especially by non-specialists.
As pilot applications, GEMS will study the Surface-Enhanced Raman (SERS) spectra of systems that have found applications in the biosensor field, SERS of organic molecules in subnanometre junctions, enhanced infrared (IR) spectra of oligopeptides adsorbed on graphene, Graphene Enhanced Raman Scattering (GERS) of organic dyes, and the transmission of stereochemical response from a chiral analyte to an achiral molecule in the vicinity of a plasmon resonance of an achiral metallic nanostructure, as measured by Raman Optical Activity-ROA
Champ scientifique
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringsensorsbiosensors
- natural sciencescomputer and information sciencessoftware
- engineering and technologynanotechnologynano-materialstwo-dimensional nanostructuresgraphene
- natural scienceschemical sciencesphysical chemistryquantum chemistry
- natural sciencesphysical sciencesopticsspectroscopy
Mots‑clés
Programme(s)
Régime de financement
ERC-COG - Consolidator GrantInstitution d’accueil
56126 Pisa
Italie