A Surface Growth Model of Carbon Nanocoils

Description

The most commonly used method for synthesis of nanostructures is metal-catalyzed vapour-liquid-solid (VLS) that involves diffusion of precursors through the bulk of catalyst particles. However, a recent growth of carbon nanostructures, i.e. carbon nanocoils, could also be achieved at a temperature lower than the melting point of the catalyst, and a surface diffusion process rather than a VLS mechanism is very likely involved.This project will study the chemical adsorption and decomposition of acetylene molecules on copper nanocrystal surfaces by performing density functional theory (DFT) simulations. The study is expected to establish a novel growth model of one-dimensional nanomaterials that is complimentary to conventional mechanisms such as VLS. The trend of the reactivity of nanocoils growth with the size of copper nanoparticles will be deduced from reaction energetics, frontier orbital analysis, and chemical reaction rates by DFT calculations. The study is crucial for achieving control of the growth of nanomaterials for desired structures.