| Chapter 1 Introduction | 第1-31页 |
| ·Applications of SnO_2 | 第9-12页 |
| ·Application in transparent conductors | 第9-10页 |
| ·Application in heterogeneous catalysis | 第10-11页 |
| ·Application in solid state gas sensors | 第11-12页 |
| ·Research progress in SnO_2(110) surface | 第12-25页 |
| ·Surface configuration and surface energy | 第13-15页 |
| ·Electronic structures | 第15-25页 |
| ·Research progress in metal-doped SnO_2(110) surface | 第25-27页 |
| ·Research progress in small molecules (CO, H_2) reactions on SnO_2(110) surface | 第27-29页 |
| ·CO | 第27-28页 |
| ·H_2 | 第28-29页 |
| ·Research objective and method | 第29-31页 |
| Chapter 2 Theoretical Background | 第31-42页 |
| ·Introduction | 第31页 |
| ·Density Functional Theory | 第31-36页 |
| ·Plane-wave Basis Set combined with Atomic-orbital Basis Set | 第36-38页 |
| ·Methods for analyzing the electronic structures of condensed matter | 第38-40页 |
| ·Work function | 第40-42页 |
| Chapter 3 Geometry and Electronic Structures of Perfect SnO_2(110) Surface | 第42-56页 |
| ·Introduction | 第42页 |
| ·Computational details | 第42-44页 |
| ·Results and discussion | 第44-54页 |
| ·Electronic structure of bulk SnO_2 | 第44-46页 |
| ·Variations of geometry and surface energy as a function of slab thickness and vacuum width | 第46-49页 |
| ·Atomic structure of SnO_2 (110) surface | 第49-51页 |
| ·Electronic structure of SnO_2 (110) surface | 第51-54页 |
| ·Conclusions | 第54-56页 |
| Chapter 4 Structural and Electronic Properties of Reduced SnO_2(110) | 第56-68页 |
| ·Introduction | 第56-57页 |
| ·Computational details | 第57-59页 |
| ·Results and discussion | 第59-67页 |
| ·Oscillation of vacancy formation energy | 第59-61页 |
| ·Atomic structure of reduced SnO_2(110) surface | 第61-63页 |
| ·Electronic structure of reduced SnO_2(110) surface | 第63-67页 |
| ·Conclusions | 第67-68页 |
| Chapter 5 Structural Characterizations and Electronic Properties of Ti-doped SnO_2(110) Surface | 第68-94页 |
| ·Introduction | 第68-69页 |
| ·Computational details | 第69-71页 |
| ·Results of perfect Ti-doped SnO_2(110) surface | 第71-81页 |
| ·Surface configuration | 第71-75页 |
| ·Band structures | 第75-78页 |
| ·Charge density | 第78-81页 |
| ·Results of defect Ti-doped SnO_2(110) surface | 第81-92页 |
| ·Surface relaxations | 第81-84页 |
| ·Electronic structures | 第84-89页 |
| ·Charge density and Mulliken charge analysis | 第89-92页 |
| ·Conclusions | 第92-94页 |
| Chapter 6 Structural Characterizations and Electronic Properties of Ru-doped SnO_2 (110) Surface | 第94-110页 |
| ·Introduction | 第94-95页 |
| ·Computational details | 第95页 |
| ·Results of perfect Ru-doped SnO_2(110) surface | 第95-102页 |
| ·Surface relaxations and doping energy | 第95-98页 |
| ·Electronic structures | 第98-102页 |
| ·Results of defect Ru-doped SnO_2(110) surface | 第102-108页 |
| ·Surface relaxations and calculated energies | 第102-105页 |
| ·Electronic structures | 第105-108页 |
| ·Conclusions | 第108-110页 |
| Chapter 7 Adsorptions of CO and H_2 Molecules on Ti and Ru-doped SnO_2(110) Surface | 第110-128页 |
| ·Introduction | 第110-113页 |
| ·Computational details | 第113-116页 |
| ·Results for CO adsorption | 第116-120页 |
| ·Structure and adsorption energy | 第116-118页 |
| ·Electronic structures | 第118-120页 |
| ·Results for H_2 adsorption | 第120-127页 |
| ·Structure and adsorption energy | 第120-122页 |
| ·Electronic structures | 第122-127页 |
| ·Conclusions | 第127-128页 |
| Summary | 第128-131页 |
| References | 第131-143页 |
| Publications During Master Study | 第143-145页 |
| Acknowledgement | 第145页 |
