PhD student/doctoral researcher (f/m/d) (M.Sc. in Physics or Chemistry) to investigate the fundamental aspects in energetics and structure of molecular complexes and clusters with wavefunction based computational protocols (ORCA) and state-of-the-art XAS

Helmholtz-Zentrum Berlin for Materials and Energy (HZB)

Berlin, Germany

Work group:

Highly sensitive X-ray spectroscopy



Area of research:

PHD Thesis



Job description:


Reference No. FG 2020/3


The Department Highly sensitive X-ray spectroscopy is looking for


PhD student/doctoral researcher (f/m/d) (M.Sc. in Physics or Chemistry) to investigate the fundamental aspects in energetics and structure of molecular complexes and clusters with wavefunction based computational protocols (ORCA) and state-of-the-art XAS and XMCD spectroscopy


Tasks:


We offer a PhD student/doctoral researcher position on the topic of


‘Investigating electron localization around the 18-electron count by systematic variation of metal center and number of carbonyl ligands in gas-phase transition metal carbonyls’


With wavefunction-based methods, we will probe the transition from coordinatively unsaturated to coordinatively saturated transition metal carbonyl cations by stepwise addition of carbonyl ligands to cationic iron, cobalt, and nickel metal centers. This will allow us to follow, in detail, the formation of bonding and back-bonding orbitals in quantum-chemical calculations and to investigate the coordinative saturation in coordination entities of 17, 18, and 19 valence electrons.


For comparison with experimental data, these species will be prepared in the Department of Highly Sensitive X-ray Spectroscopy by means of magnetron sputtering and gas-phase ion chemistry. X-ray absorption and XMCD spectra of these complexes will be recorded with our cryogenic ion trap setup.


This PhD project foresees extended stays in the Department of Molecular Theory and Spectroscopy (F. Neese, D. Manganas) at Max-Planck Institut Mülheim for thorough training in theoretical methods and program packages. The PhD student/doctoral researcher will work closely with a team of postdoctoral research associates and doctoral students at both institutions. The project leaves room for individual explorations based on the interest of the successful candidate.


Requirements


We are seeking for a highly motivated candidate with a strong interest in new methods of theoretical and experimental x-ray spectroscopy of gas-phase molecular complexes and clusters. To qualify for this position, the candidates should have




  • a recent M.Sc. degree in physics, chemistry, or a related field

  • a background in quantum chemistry, electronic structure theory, and spectroscopy.

  • the ability and willingness to perform cutting-edge research in international teams and to occasionally participate in experiments

Knowledge in C++ and Python computer languages would be an Advantage.

Further Information

Prof. Dr. Tobias Lau (HZB/Univ. Freiburg); Dr. Dimitrios Manganas (MPI)

+49 30 8062-14786; +49 208 306-3589

tobias.lau@helmholtz-berlin.de; dimitrios.manganas@kofo.mpg.de

Closing Date: 15.04.2020


Please apply via recruiter’s website.

Quote Reference: FG 2020/3