| 摘要 | 第4-7页 |
| Abstract | 第7-9页 |
| Nomenclature | 第14-16页 |
| Chapter 1 Introduction | 第16-35页 |
| 1.1 Background | 第16-19页 |
| 1.2 Introduction to graphene | 第19-28页 |
| 1.2.1 Structure and electronic properties of graphene | 第20-23页 |
| 1.2.2 Density of states | 第23-24页 |
| 1.2.3 Optical properties | 第24-26页 |
| 1.2.4 Magnetic properties | 第26-28页 |
| 1.3 Impurity doping in graphene lattice | 第28-29页 |
| 1.4 Theoretical techniques | 第29-30页 |
| 1.5 Thesis scope | 第30-33页 |
| 1.6 Methodology | 第33页 |
| 1.7 Thesis organization | 第33-35页 |
| Chapter 2 Computational Modeling and Methods | 第35-70页 |
| 2.1 Introduction | 第35页 |
| 2.2 Many-electron theory | 第35-45页 |
| 2.2.1 Born-Oppenheimer approximation | 第35-36页 |
| 2.2.2 Wave-function approaches | 第36-38页 |
| 2.2.3 Density functional approach | 第38-42页 |
| 2.2.4 Exchange-correlation functional | 第42-45页 |
| 2.3 Electron-Ion interaction | 第45-52页 |
| 2.3.1 All electron techniques | 第46页 |
| 2.3.2 Pseudopotential technique | 第46-52页 |
| 2.4 Momentum space formalism of KS equation | 第52-56页 |
| 2.4.1 Energy cut-off | 第53页 |
| 2.4.2 K-point sampling for the Brillouin zone | 第53-54页 |
| 2.4.3 Self-consistent calculations | 第54-55页 |
| 2.4.4 Total energy and Hellmann-Feynman Forces | 第55-56页 |
| 2.5 Geometry optimization method | 第56-59页 |
| 2.6 Computational code | 第59-62页 |
| 2.6.1 Random phase approximation (RPA) | 第60-62页 |
| 2.6.2 Visualization of electronic and structural analysis (VESTA) package | 第62页 |
| 2.7 First-principles study on pure, boron and nitrogen co-doped graphene | 第62-69页 |
| 2.7.1 Computational details | 第63-64页 |
| 2.7.2 Results and discussions | 第64-69页 |
| 2.8 Summary | 第69-70页 |
| Chapter 3 Tailoring intrinsic properties of graphene by foreign-atomsubstitution | 第70-99页 |
| 3.1 Introduction | 第70-71页 |
| 3.2 Details of computation | 第71-72页 |
| 3.3 Results and discussion | 第72-96页 |
| 3.3.1 Structural and magnetic properties of AEM atom doped graphene | 第72-77页 |
| 3.3.2 Structural and magnetic properties of 5d TM atom doped graphene | 第77-84页 |
| 3.3.3 Electronic properties of AEM atom doped graphene | 第84-88页 |
| 3.3.4 Electronic properties of 5d TM atom doped graphene | 第88-92页 |
| 3.3.5 Optical properties of AEM atom doped graphene | 第92-96页 |
| 3.4 Summary and conclusions | 第96-99页 |
| Chapter 4 Manipulating intrinsic properties of graphene by 3d transition metaltrioxide (TMO_3) cluster substitution | 第99-121页 |
| 4.1 Introduction | 第99-100页 |
| 4.2 Computational method | 第100页 |
| 4.3 Results and discussions | 第100-119页 |
| 4.3.1 Structural and magnetic properties of TMO_3 cluster-doped graphene | 第100-105页 |
| 4.3.2 Structural and magnetic properties of TM atom adsorbed at hollow site ofgraphene ring bearing three O atoms | 第105-110页 |
| 4.3.3 Formation and adsorption energies | 第110-111页 |
| 4.3.4 Comparison between the magnetic properties of TMO_3 cluster dopedgraphene and TM atom adsorbed O_3 doped graphene structures | 第111-112页 |
| 4.3.5 Electronic properties | 第112-119页 |
| 4.4 Brief summary | 第119-121页 |
| Chapter 5 Transition metal tetraoxide (TMO_4) cluster substitution in defectivegraphene | 第121-144页 |
| 5.1 Introduction | 第121-122页 |
| 5.2 Computational methods | 第122页 |
| 5.3 Results and discussions | 第122-142页 |
| 5.3.1 Structural and magnetic properties of TMO_4 doped SV graphene | 第122-127页 |
| 5.3.2 Structural and magnetic properties of TMO_4 doped DV graphene | 第127-133页 |
| 5.3.3 Formation energies | 第133-134页 |
| 5.3.4 Comparison between the magnetic properties of TMO_4 cluster-doped SVand DV graphene structures | 第134-136页 |
| 5.3.5 Electronic properties | 第136-142页 |
| 5.4 Brief summary | 第142-144页 |
| Chapter 6 Concluding Remarks | 第144-152页 |
| 6.1 Summary of the results | 第144-149页 |
| 6.2 Major insights of the present study | 第149页 |
| 6.3 Future recommendations | 第149-152页 |
| References | 第152-171页 |
| Appendix A | 第171-172页 |
| A.1 Supercell structure, spin density and charge density diagram for monolayergraphene | 第171-172页 |
| List of Publications | 第172-175页 |
| Acknowledgements | 第175-176页 |
| Resume | 第176页 |
