Two years Post-Doc in Electron and Spin Density Modelling of
Molecular Magnetic Materials funded by the French Agency for
Research ( ANR ) to be held at LCM3B , UMR CNRS 7036 Nancy
France
Project:
Electron density, in all its representations, plays a key role in the understanding of the nature
of interatomic interactions and chemical bonds. The tremendous improvement of X-ray
sources has significantly increased the qualities of diffraction data reaching, for good quality
crystals, high resolution structure factors. The simultaneous development of efficient
methods for analysing these data in terms of pseudo-atomic densities with multipolar models
have yield the possibility to deconvolute thermal motion effects from atomic electron clouds
deformations as well as charge transfer effects. Additional information can be brought out in
the case of magnetic materials or molecules exhibiting a clear magnetization density using
polarized neutrons diffraction which is a precious complementary tool for describing the spin
density and cross-checking the valence contribution of magnetic sites obtained from x-rays
structure factors.
The project aims at providing the scientific community with a quite systematic way to exploit
the richness of x-rays and neutrons scattering experiments so that a more reliable and
deeper understanding of electronic behaviour in molecular solids can be reached.
In this methodological project, we intend to demonstrate the efficiency of the joint refinement
to construct a density model gathering data from different experiments such as polarized
neutrons diffraction, high resolution x-rays diffraction and Compton scattering, bringing this
way, new insights on mechanisms responsible for molecular magnets.
In that respect, it is intended to offer the public domain with a computer code to carry out a
one particle density matrix refinement from such a large set of different data.
Function:
The research activity of the post-doc will aim in two directions:
- contribute to develop a new refinement program designed to a general use and combining
data from different techniques (X-ray, neutrons diffraction and Compton profiles) by using
and combining existing softwares (software to be written in fortran 90).
- perform high resolution X-ray and neutron diffraction experiments at low (liquid nitrogen)
and ultra low temperature (Helium) and testing the newly developed codes.
The successful candidates will have a Ph.D. degree in Physics, Physical chemistry or
Materials Science, and have knowledge/experience in software development. Additional
experience in single crystal diffraction techniques, low temperature measurements using
synchrotron radiation, polarised neutron diffraction or Compton scattering will be appreciated.
This job is at the interface between chemistry, physics and programming and implies that the
candidate is able to partly supervise PhD students; therefore he/she should possess good
communication skills and ability to participate in collaborative research.
Contact:
Mohamed Souhassou
Tel : (33) (0)3 83 68 48 72
Email: Mohamed.souhassou@lcm3b.uhp-nancy.fr
Claude Lecomte
Tel : (33) (0)3 83 68 48 65
Email : Claude.lecomte@lcm3b.uhp-nancy.fr
Nicolas Claiser :
Tel : (33) (0)3 83 68 48 80
Email : Nicolas.claiser@lcm3b.uhp-nancy.fr