Electronic, mechanical and transport properties of molecular junctions

Title: Electronic, mechanical and transport properties of molecular junctions Author: Narendra Prabhakar Arasu Department: Department of Condensed Matter Physics Supervisor: Dr. H'ector V'azquez, Institute of Physics of the Czech Academy of Sciences, Department of surfaces and molecular structures, Molecular Transport Group Abstract: Research and development in the single-molecule circuit are interesting from a fundamental perspective and have a great potential impact on electronics, catalysis, and organic energy cells. In this thesis, I present my contributions to molecular junctions through theory and simulations. Chapter 1 starts with a ba- sic overview of fundamental concepts in the electronic structure of molecules and molecular electronics. Starting from simple models, I introduce the main ideas governing electron transmission through molecular structures, such as confine- ment and quantization of energy levels, tunneling through a potential barrier, or transmission through a single electronic level. I then present the fundamentals of electronic structure and Green's function methods. The concepts and simulation methods outlined here are the theoretical background for the works presented in this thesis. I also briefly discuss a few widely used experimental techniques studying molecular circuits...