Helmholtz Association of German Research Centres

PhD student/doctoral researcher (f/m/d) (M.Sc. in Physics or Chemistry)

Helmholtz-Zentrum Berlin für Materialien und Energie GmbH

Berlin, Germany

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

Reference No.: FG 2020/3

About us:
This doctoral research/PhD thesis project is performed in close collaboration between Helmholtz-Zentrum Berlin, Max-Planck-Institut für Kohlenforschung Mülheim, and Universität Freiburg.
Within the Department of Molecular Theory and Spectroscopy at MPI-KoFo we are specialized in developing efficient theoretical methods that are able to predict energetics and spectroscopic response of a variety of chemical systems ranging from molecular complexes to polymetallic clusters. All these methods are predicated on wavefunction-based theories, and are part of the ORCA suite of quantum chemistry programs, which is developed in-house.
Our aim is to uniquely correlate spectroscopic properties to electronic structure and geometric properties of target materials. Over the last years, we have developed and employed computational protocols that can compute a wide variety of spectra in the field of X-ray spectroscopy with high predictive accuracy.

Within the Department of Highly Sensitive X-ray Spectroscopy at HZB we study the electronic and magnetic properties of transition metal ions and transition metal centers in clusters, organometallic coordination entities, and chelate complexes that we build up and investigate atom by atom or ligand by ligand. To this end, we operate a unique cryogenic ion trap setup for gas-phase soft-x-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectroscopy on mass-selected ions, as well as a liquid-jet setup for resonant inelastic x-ray scattering (RIXS) on our beamlines at BESSY II. With both endstations we examine highly-dilute gas-phase and liquid-phase matter with very high sensitivity. We use these techniques to achieve a fundamental understanding of electronic structure, spin state, oxidation state, and valence electron delocalization in coordination entities of 3d and 4f transition elements.

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.

What we offer:
Fixed term contract for 36 months. The salary is based on the Collective Agreement for the German Public Service (TVöD-Bund).

We particularly welcome applications from women. Preference will be given to handicapped applicants provided equal suitability.

How to apply:
We look forward to receiving your application via our application management system by 15.04.2020. For reasons of data protection regulations, we are unfortunately unable to consider applications that reach us by email or by mail in the application process.
Helmholtz-Zen­trum Berlin für Materi­alien und Energie (HZB) ope­rates two large scale faci­li­ties for materials research: the neutron source BER II and the syn­chro­tron source BESSY II, which provide deep insights into the struc­ture of materials and the pro­cesses within complex sys­tems. Each year around 3,000 scien­tists use the HZB infra­struc­ture faci­li­ties. Important focuses of HZB are acce­lera­tor, materials and energy re­search.

SCIENCE + CAREER +
DIVERSITY = HZB
… is the formula for our successful human resources policy. We offer wide-ranging internal and external qualification opportunities for our employees, including special support for junior scientists. Our family-friendly workplace policy includes flexible working hours and telework arrangements. HZB values diversity as driver for successful scientific collaborative work and promotes a supportive working atmosphere for people from all backgrounds.

CONTACT FOR FURTHER INFORMATION:
Prof. Dr. Tobias Lau (HZB/Univ. Freiburg);
Dr. Dimitrios Manganas (MPI)
+49 30 8062-14786;
+49 208 306-3589

Please apply via recruiter’s website.

Quote Reference: 132448