Theoretical Studies of Structural Evolution and Electronic Transport Properties of Low Dimensional Nanomaterials

摘要

The discovery of the first carbon nanoutbe (Iijima, 1991)［1］has attracted wideattention and stimulated extensive studies. The studies show that the carbon nanotubesexhibit superior mechanical[2], electronic[3] and chemical[4] properties. On themechanical behavior, the carbon nanotubes possess exceptionally high strength,stiffness and elastic modulus. Their unique electronic transport properties give themthe potential to be the electronic devices of the future.[5'6] It would be expected that carbon nanotubes will bring a revolution to the nano science and technology。 A single-walled carbon nanotube (SWNT)[7］ can be viewed as a strip cut from aninfinite graphene sheet that is rolled up seamlessly to form a tube. The diameter and helicity of a SWNT are defined by the roll-up vector C=na1+ma2, whichconnects crystalline graphically equivalent sites on this sheet, a1 and a2 are thegraphene lattice vectors, and n and m are integers. Two particular classes ofsingle-walled nanotubes are worth mentioning. One is (n, 0), also called zigzagnanotubes, and the other is (n, n) or armchair nanotubes. Generic (n, m) nanotubes arecalled chiral nanotubes. In contrast, (n, 0) and (n, n) nanotubes are achiral(non-ehiral)。

目录

英文文摘

声明

Chapter 1 Introduction

1.1 Carbon nanotubes and nanowires

1.2 Molecular electronics

Chapter 2 Computational methods

2.1 Classical molecular dynamics (MD) simulations

2.1.1 Basic concepts in MD simulations

2.1.2 Potentials

2.2 Non-equilibrium Green's function (NEGF) formalism

2.2.1 Choice of representation

2.2.2 Equilibrium

2.2.3 Periodic boundary conditions

2.2.4 Green's function

2.2.5 Self-energy

2.2.6 Coherent transport

2.2.7 Non-coherent transport

Chapter 3 Structures and electronic transport properties of Ni, Ni-Al alloy,and semiconductor Ge nanowires

3.1 Theoretical study of the electronic transport of nickel nanowires and a single atomic

3.2 Helical structures of Ni-Al alloy nanowires and their electronic transport properties

3.3 The structures and electronic transport properties of germanium nanowires encapsulated in carbon nanotubes

Chapter 4 Structures, fragility and electronic transport properties of ice nanotube

4.1 Novel structures of ice nanotubes induced by stretching

4.2 Electronic transport properties of water molecular chains and an ice nanotube

Chapter 5 Electronic transport through molecular junctions

5.1 The dependence of electronic transport on compressive deformation of C60

References

List of Publications

Acknowledgements