Overview
Topic status: In progress
Students will be taught how to use two molecular modelling packages, Gaussian09 and Materials Studio, in conjunction with the university’s High Performance Computing (HPC) facilities, in order to calculate molecular geometries and interaction energies between organic molecules and metal oxide surfaces. This work will be used to support on-going laboratory-based experimental research into small molecule binding to zinc oxide (ZnO) in particular. ZnO nanomaterials form the base of gas sensors which my research group have constructed for the purpose detecting low levels (ppb levels) of greenhouse gases in the atmosphere.
Research activities
Research activities undertaken during the project (eg. data gathering/specimen processing): The major activities will be data generation. Calculated molecular geometries and their interaction energy (particular charge transfer) results will be produced.
Expected outcomes
The aim is for the vacation scholarship student to achieve co-authorship on a refereed journal publication. Their molecular modelling contribution will be directly included in a publication on ligand-controlled growth of metal oxide nanoparticles which is being written by my PhD student.
Duration of project
8 Weeks (November, 2 weeks in December 2011 (probably 1st two) & late January 2012). The number of hours commensurate with funding and project duration.
- Study level
- Vacation research experience scholarship
- Supervisors
- QUT
- Organisational unit
Science and Engineering Faculty
- Research area
- Contact
- Please contact the supervisor for enquiries.
Associate Professor Eric Waclawik
