Alister Page:Structure and Self-Assembly of Nanomaterials at Heterogeneous

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

主持人:柯卓锋 副教授

时间:2016年11月7日(星期一)上午10:30

地点:丰盛堂芙兰学术中心A402

 

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报告摘要:

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.

报告人简介:

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.

                                                                       

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