Interfaces of Mono-Elemental Nanostructures: Edges, Grain Boundaries, and Junctions
Doctor of Philosophy
Interfaces in nanomaterials come in many shapes and forms. Although only occupying a small fraction in volume, the interface has a major impact on the structure and properties of any nanomaterial. Edges – the interface between a material and its surrounding atmosphere – define the mechanical strength and electronic band structure of the material, as well as provides active sites for chemical reactions and growth. Grain boundaries – the interface separating two grains of the same material – change the geometrical landscape, resulting in different response under mechanical test. Junctions – the interface connecting two nanostructures – enable the construction of new 3D nanostructures that may be of theoretical and experimental interest. Employing state-of-the-art simulation methods, this thesis provides an in-depth theoretical and computational study on the interfaces of mono-elemental nanostructures. The product of this thesis may prove to be of considerable value, both to academic interest on the ever-growing field of nanomaterials, and to practical effort towards realizing their future device application.