A COMPUTATIONAL STUDY OF BONDING INTERACTIONS AND SURFACE CHEMISTRY ON METAL SUBSTRATES

Abstract

The progress and evolution of nanoscience have brought a significant impact on our modern society. The precise manipulation of nanostructures' size, shapes, and morphologies plays an important role in unlocking their unique physical properties and exploring diverse applications. To construct well-defined nanostructures through the bottom-up approach, a comprehensive exploration of on-surface bonding interactions and surface chemistry is crucial. In this thesis, Density Functional Theory (DFT) calculations are used to help scientists investigate and explore the underlying principles and driving forces of bonding interactions and chemical reactions on metal surfaces. The thesis begins by discussing the surface-molecule and intermolecular interactions involved in halogen bond interactions. Subsequently, the intramolecular ring-opening reactions of a non-halogenated azulene moiety are studied. The findings will contribute to the advancement of research in the fields of materials science, electronics, and catalysis.