报告主题：Structure and Self-Assembly of Nanomaterials at Heterogeneous
Interfaces: Insights with Quantum Chemistry
报告人：Alister Page Newcastle Institute for Energy and Resources, The University of Newcastle
I present recent quantum chemical simulations showing how growth and self-assembly in nanomaterials, such as carbon nanotubes, graphene and ionic liquids, takes place solid interfaces.
Figure 1 Carbon nanotube nucleation with and without applied magnetic fields
Graphene and carbon nanotube growth begin with the precipitation/aggregation of carbon atoms on a catalyst surface to form extended carbon chains, which quickly combine and oligomerise to form “islands” of sp2-hybridized carbon. Larger nanostructures then form via the coalescence of these structures on the catalyst surface, which are stabilised through strong carbon-catalyst σ-bonding. Our simulations have established a number of strategies which can be used to control this process, including catalyst design, the use of chemical etchants and the presence of applied magnetic fields.
Figure 2 Propylammonium nitrate - HOPG nanostructure observed with AFM (left) and QM/MD simulations (right)
I will also present quantum chemical molecular dynamics simulations of ionic liquid - graphitic interfaces, and demonstrate the origins of their 3-dimensional nanostructures that are key in determining electrochemical performance. By adding a static dipole field to the DFTB Hamiltonian, the structural response of these interfaces to electric fields can also be simulated. I will detail how this can be used to explain the structural origins of tribotronic phenomena.
Alister Page received his PhD from the University of Newcastle in 2008. In 2009 he was awarded a Fukui postdoctoral fellowship in the group of Prof. Keiji Morokuma at Kyoto University, and in 2012 he was appointed as a Research Fellow at the University of Newcastle. He took up a faculty position in Newcastle in 2013, where he is now a senior lecturer in the Discipline of Chemistry. To date he has published more than 60 articles, 1 book and 3 book chapters on topics including self-assembly, carbon nanomaterials, ionic liquids, computational chemistry and spectroscopy.