Future Generation Fellow

CONTACT DETAILS:

Address: School of Chemistry, University of Melbourne, Parkville, VIC 3010 Australia

Room: 351

Email: amanda.barnard@unimelb.edu.au

Field of expertise

Nanoscale Theory and Computation

The Nanoscale Theory and Computation Group uses a variety of approaches to examine the structure and stability of nanomaterials, in collaboration with other theoretical and experimental research groups. The primary focus is on understanding the relationship between physical parameters such as composition, size, shape and phase and the stability in different chemical environments - including ecosystems. We investigate a wide range of nanomaterials such as metals, oxides, semiconductors and nanocarbons, and include interactions with surface ligands, adsorbates and solutions. Collaborations exist with numerous research groups in Europe, UK, USA and Australia, and details of specific projects are given below.

Current projects in the Nanoscale Theory and Computation Group are:

• First Principles Modeling of Nanomaterials

This project uses explicit ab initio computer simulations to examine the structure and electronic properties of various nanoparticles, nanotubes, nanorods and nanowires, and to study reactions at surfaces, edges and corners.^[1,2]

• Structure and Properties of Nanocarbons

Though related to the project mentioned above, this more specific project uses different types of computer simulations to examine various aspects of nanocarbons - including fullerenes, nanotubes, nanodiamond and nano-graphene.^[1,2,3]

• Theory and Simulation of Nanomorphology

This project uses first principles computer simulations and analytical thermodynamic modeling to investigate the relationship between the size, shape and phase of nanomaterials, and to generate nanoscale phase diagrams.^[4,5,6]

• Environmental Stability of Nanostructures

Using first principles simulations and thermodynamic modeling, this project examines the phase and morphological stability of nanostructures under conditions representative of natural environments. The aim of this work is to generate predictive models of the stability of nanostructures when exposed to ecosystems, and to enable a more systematic approach to the assessment of risk associated with possible nanohazards.^[6,7]

Selected Publications:

1. Barnard, A.S.; Russo, S.P.; Snook, I.K. Nano Letters, 2003, 3, 1323.
2. Barnard, A.S.; Terranova M.L.; Rossi, M. Chem. Mater., 2005, 17, 527.
3. Barnard A.S.; Sternberg, M. J. Mater. Chem., 2007, 17, 4811.
4. Barnard, A. S. J. Phys. Chem. B, 2006, 110, 24498.
5. Barnard A.S.; Curtiss, L.A. Nano Letters, 2005, 5, 1261.
6. Saponjic, Z.V.; Dimitrijevic, N.; Tiede, D.; Goshe, A.; Zuo, X.; Chen, L.; Barnard, A.S.; Zapol, P.; Curtiss, L. A.; Rajh, T. Advanced Materials, 2005, 17, 965.
7. Barnard, A.S. Nature Materials, 2006, 5, 245.