Descrizione del progetto
Spettroscopia molecolare avanzata per sistemi di materiali nanostrutturati
Sfruttando i diversi modi in cui vari tipi di materia interagiscono con la radiazione elettromagnetica, la spettroscopia è stata indispensabile per il rilevamento, l’identificazione e la quantificazione della composizione molecolare o strutturale di un campione. I metodi spettroscopici sono notevolmente progrediti, e ora i metodi computazionali stanno aumentando le capacità dell’hardware di isolare molecole o sistemi molecolari in soluzioni. Tuttavia tali metodi non sono attualmente applicabili alla caratterizzazione di sistemi complessi nanostrutturati di solidi importanti dal punto di vista industriale ed economico, come il grafene o le nanoparticelle di metallo. Il progetto GEMS, finanziato dall’UE, sta colmando questa grossa lacuna garantendo la compatibilità con i software di chimica computazionale comunemente usati, per il massimo risultato.
Obiettivo
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
Campo scientifico
- 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
Parole chiave
Programma(i)
Argomento(i)
Meccanismo di finanziamento
ERC-COG - Consolidator GrantIstituzione ospitante
56126 Pisa
Italia