Decoration- and Adsorption-Enriched Essential Properties of Graphene-Related Systems

Abstract

The geometric electronic and magnetic properties are investigated by the first-principles calculations for monolayer graphene and graphene nanoribbon The critical chemical bondings are identified from the atom-dominated energy bands the spatial charge distribution and the orbital-projected density of states The essential properties are very sensitive to the kind position and concentration of adatoms The single-layer structure might be buckled distorted or non-hexagonal after the edge passivation/surface adsorption There exist semiconductors and metals being determined by the single- or multi-orbital hybridizations in carbon-adatom bonds the finite-size confinement and the edge structure Specially each alkali adatom can create one conduction electron This has been examined in detail using the accurate calculations and analyses The spin arrangements cover the anti-ferromagnetic ferromagnetic and non-magnetic configurations

Date of Award	2017 Aug 25
Original language	English
Supervisor	Min-Fa Lin (Supervisor)