Description du sujet de thèse

Title : Ab initio Simulation of Optical Properties of Metal Clusters
In the thesis work, which is part of a combined experimental+theoretical ANR project “Single NanoAlloy Particle Structure and Spectroscopy” (SchNAPSS), we will study the effects of alloying Ag and Al and, in particular, of the environment. Adding Al to Ag clusters is hoped to produce a blue-shift of the surface plasmon, but the physical effects are not well understood. In particular, the role of the silver d electrons in the alloy is not clear. In addition, the treatment of the interaction of the clusters with their environment will take an important place in the thesis work. This includes the interaction with ligands, as well as the treatment of the surfaces / interfaces.
The calculations will be compared, throughout the project, with the state-of-the-art experimental results using both optical spectroscopy and electron-energy loss (EELS) measurements on single clusters. We will primarily use Time-Dependent Density-Functional Theory (TDDFT) in its Real-Time formulation.

Contexte de travail

The thesis work will be carried out at the CINaM, Marseille, in collaboration with Christine Mottet for the structural aspects. It will profit from close collaboration with members of the department “Theory and Numerical Simulation” of the CINaM. It will be part of the larger project of H.-Ch. Weissker on the properties of metallic clusters and profit from a network of national (Lyon, Orsay) and international (Madrid; San Antonio, (Texas)) collaborations, both theoretical and experimental, as well as from the implication of the supervisor in national and international research networks (GDR REST; GDR OR-Nano; ETSF).

Le poste se situe dans un secteur relevant de la protection du potentiel scientifique et technique (PPST), et nécessite donc, conformément à la réglementation, que votre arrivée soit autorisée par l'autorité compétente du MESR.

Contraintes et risques

No risk except for screen work