Atomic-Scale Structural Modelling of Functional Metal Oxide Nanomaterials

Supervisory: Dr Nick Bedford

Description: The properties of all materials are a direct result of the organization of atoms within that material. As such, the development of structure/function relationships is critical for understanding why a material has its characteristic properties and then using this knowledge to make a new material with improved properties. For crystalline materials, structural analysis is routine given that the arrangement of atoms is well organized into a 3D periodic lattice. Nanoscale materials, on the other hand, are inherently limited in structure order due to the lack of long range order. Thus, atomic-scale structural characterization can be difficult to achieve my traditional means. One promising route for understanding local structure of nanoscale materials involves the using of synchrotron X-ray characterization methods. Data collected from the synchrotron can then be used to generate nanoparticle structure models to help established structure/function relationships. This project aims to couple various synchrotron datasets together to build structural models for nanoparticles with interesting properties. These include bimetallic nanoparticles, hyperdoped semiconductor nanoparticles, and upconversion nanocrystals. 

Prospective students for this project should have a decent background in fundamental thermodynamics and physics and keen computer programming capabilities, as much modelling software is operated in Python. Interested students should contact Dr. Nicholas Bedford ( for more information

Suitable for: Chemical Engineers, Industrial Chemistry.

Level of difficulty: Challenging