Computational chemistry

Theory Project: Melting of metal clusters: ab-initio study

T=300K
T=900K

Clusters take an intermediate position between atoms and small molecules and solid state. The physical properties of clusters depend not only on their chemical content but also on their size and shape. Clusters take an intermediate position between atoms and small molecules and solid state. The physical properties of clusters depend not only on their chemical content but also on their size and shape. Metal clusters are used in plasmonic spectroscopy and (potentially) in medicine. In this work, we will investigate the melting of metal clusters.

We will investigate the melting from a microscopic point of view, using (ab-initio) molecular dynamics (AIMD). The principally simple framework of AIMD joins the classical Newton's laws of motion for the nuclei and the quantum mechanical laws of motion for the electrons in a single computational framework. However, the full-scale AIMD is computationally expensive due to its relatively slow quantum mechanical part. In this internship, we start investigating the melting within a simpler effective-medium theory (EMT) molecular dynamics and validate (characterize) the EMT only on some small clusters. In particular, the melting temperature of the metal clusters will be characterized as a function of size and material. We will use Python-based MD/QM package bindle ASE/GPAW in this work. The successful candidate should know or be willing to master quickly the working in a Unix-type environment. Running the electronic structure codes and some knowledge of Python language would facilitate the work as well

Supervisor: Peter Koval

Status: Closed.