Ian Wark Research Institute
ARC Special Research Centre
ARC Special Research Centre
Research Area: Physical chemistry, molecular modelling
Degree: Honours
Supervisor: Prof
Bill Skinner
Description: The electronic structure of crystals is determined
by factors such as bond length between atoms in the crystal, symmetry
allowed directions in the crystal, coordination of atoms in the crystal,
and the electronic structure of the unbound atoms which from part of the
crystal structure. Manipulations of the bulk crystal structure, such as
cleaving or doping with impurities will change the crystal electronic
structure, partly because the coordination of the participating atoms
will be changed.
This project proposes to use molecular and/or quantum chemical modelling
techniques to investigate the effect of coordination and bond length in
sulfide mineral crystals on the crystal electronic structure, in
particular on the binding energy of the core S 2p bands. Theoretical
modelling results can be compared to available experimental data to
check the viability of numerical predictions.
The focus of the project will be appropriately constrained to enable a
journal publication to be produced. A range of molecular modelling
software packages is available, from which a package suited to the
project and the prior expertise of the student will be identified.
