Computational modelling has been extensively used over the past three decades in physics, chemistry, and biology. In nanotechnology, the full understanding of a phenomenon often requires investigations to be carried out at the atomic scale where experimental techniques are not accurate enough or simply not possible yet. Therefore, computational modelling constitutes an essential tool to help understand the mechanisms that govern nanoscale environments.
 DFT calculated total electron density (left) of a trimethyl-phosphine adsorbed on the Au(111) surface and the difference (right) between the total density and the densities of the isolated atoms, i.e. an indication of the way charge is rearranged during an adsorption event |
The Institute for Nanoscale Technology is involved in several computational projects that consist of modelling gold and its interactions at the atomic scale. Most gold surfaces are chemically inert, easy to prepare and form strong bonds with organic molecules of interest. We are modelling the interaction of organic molecules on gold surfaces and between gold electrodes to investigate the electron transport properties of such systems. This will help to form the theoretical understanding necessary to eventual manufacture of molecular electronics components, sensors and other applications. On the other hand, gold is also known to have its reactivity increased as its dimensions are reduced to the nanoscale, leading to a wide range of applications in chemistry, electronics, optics, etc. This contrasting property also motivated our interest in investigating the structure of small gold clusters containing 3 to 38 atoms and trying to characterise their properties. In addition to the geometrical investigation, we also study the thermal stability of these clusters and their interactions with an MgO surface. This activity is led by A/Prof Mike Ford, and has involved current and former PhD candidates Carl Masens, Benjamin Soule de Bas and Rainer Hoft.
