Descripción del proyecto
Espectroscopia molecular avanzada para sistemas de materiales nanoestructurados
La espectroscopia es una técnica fundamental que aprovecha las diferentes formas en que distintas clases de materia interactúan con la radiación electromagnética para detectar, identificar y cuantificar la composición estructural o molecular de una muestra. Los métodos espectroscópicos han evolucionado notablemente y, hoy día, los métodos informáticos incrementan las capacidades del «hardware» para aislar moléculas o sistemas moleculares en disolución. Con todo, estos métodos no se pueden emplear actualmente para caracterizar sistemas nanoestructurados complejos de sólidos de importancia industrial y económica como, por ejemplo, el grafeno o las nanopartículas metálicas. El proyecto financiado con fondos europeos GEMS está llenando este importante vacío y garantiza la compatibilidad con el «software» de química computacional de uso común para lograr el máximo impacto.
Objetivo
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
Ámbito científico
- 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
Palabras clave
Programa(s)
Régimen de financiación
ERC-COG - Consolidator GrantInstitución de acogida
56126 Pisa
Italia