Atomic Structure Optical Properties and Electron Transport in Self-assembled Monolayers on Surfaces

Abstract

Adsorbate-induced modification of semiconductor or metal surfaces creates a nano-scale quantum structure which offers a rich vein of exotic physical phenomena for investigation. Human desire to harness these properties for technological or scientific purposes has led to extensive experimental and theoretical investigations. This dissertation focuses on the ab initio simulations of atomic, electronic, optical, and transport properties of nano-scale systems. The calculated results for indium nanowires on the Si(111) surface identify their atomic structure and reveal a phase transition at low temperature.

Transport simulations on the self-assembled monolayer of ferrocenyl-alkanethiolate on Au(111) surface show negative difference resistance, which is in very good agreement with experimental observations. This opens a new opportunity for applications in nanoscale molecular devices.