| Abstract in Chinese | 第1-10页 |
| Abstract in English | 第10-17页 |
| Preface | 第17-21页 |
| Chapter 1 COMPUTATIONAL MODELING OF FULLERENE DEPOSITION ON SEMICONDUCTOR SURFACES | 第21-59页 |
| ·Background | 第21-23页 |
| ·Models and Computational Details | 第23-28页 |
| ·GaAs(001)-c(4×4) Reconstructed Surfaces | 第23-24页 |
| ·Si(001)-c(2×1) Reconstructed Surfaces | 第24-26页 |
| ·Fullerenes | 第26-27页 |
| ·Computational Details | 第27-28页 |
| ·Fullerene Adsorption onto the c(4×4) Reconstructed GaAs(001) Surface | 第28-44页 |
| ·A Benchmark: C_(28) Adsorption onto the GaAs(001)-c(4×4) Surface | 第28-36页 |
| ·C_n (n = 32, 36,40,44,48,60) Adsorption onto the GaAs(001)-c(4×4) Surface | 第36-41页 |
| ·Bonding and Electronic Structure Analysis | 第41-44页 |
| ·Fullerene Adsorption onto the c(2×1) Reconstructed Si(001) Surface | 第44-52页 |
| ·A Benchmark: C_(28) Adsorption onto the Si(001 )-c(2×1) Surface | 第45-48页 |
| ·C_n (n = 32, 36,40,44,48, 60) Adsorption onto the Si(001)-c(2×1) Surface | 第48-50页 |
| ·Bonding and Electronic Structure Analysis | 第50-52页 |
| ·Summary | 第52-55页 |
| References | 第55-59页 |
| Chapter 2 STRUCTURAL AND PHYSICOCHEMICAL PROPERTIES OF TRANSITION METAL CLUSTERS | 第59-99页 |
| ·Background | 第59-62页 |
| ·Models and Computational Details | 第62-65页 |
| ·Pure and Supported Clusters Models | 第62-63页 |
| ·Computational Schemes | 第63-65页 |
| ·Pd Clusters: Structural and Properties Evolution | 第65-73页 |
| ·Cluster Structures | 第65-68页 |
| ·Structural Evolution | 第68-70页 |
| ·Isomeric Transition | 第70-71页 |
| ·Physicochemical Properties | 第71-73页 |
| ·Pure and Supported Pt clusters | 第73-89页 |
| ·Pure Pt Clusters: Structural and Properties Evolution | 第74-79页 |
| ·Alumina supported Pt Clusters | 第79-89页 |
| ·Summary | 第89-92页 |
| References | 第92-99页 |
| Chapter 3 TRANSITION METAL CLUSTERS SERVE AS H_2 CATALYSTS | 第99-129页 |
| ·Background | 第99-101页 |
| ·Models and Computational Details | 第101-103页 |
| ·H_2 Reacts with Small Pt_n(n = 2-9)Crusters | 第103-109页 |
| ·H_2 Dissociation Around a Pt_2 Cluster | 第103-104页 |
| ·H_2 Sequential Chemisorption on a Pt_4 Tetrahedral Cluster | 第104-105页 |
| ·H_2 Reacts with Pt_n Clusters: Energetics | 第105-108页 |
| ·Electronic Structure Analysis on the Pt_nH_m Systems | 第108-109页 |
| ·H_2 Reacts with Small Pd_n(n = 2 -9) Clusters | 第109-115页 |
| ·H_2 Reacts with Pd_6 Octahedron: Transition State and Saturation | 第110-112页 |
| ·H_2 Reacts with Pd_n Clusters: Energetics | 第112-115页 |
| ·Electronic Structure Analysis on the Pd_nH_x Systems | 第115页 |
| ·H_2 Reacts with Icosahedral Clusters | 第115-122页 |
| ·H_2 Reacts with Pt_(13) icosahedron | 第116-119页 |
| ·H_2 Reacts with Pd_(13) icosahedron | 第119-122页 |
| ·Summary | 第122-124页 |
| References | 第124-129页 |
| Conclusion | 第129-134页 |
| Appendix A SOFTWARES USED IN THE RESEARCH | 第134-139页 |
| A.1 SIESTA | 第134-136页 |
| A.2 Materials Studio | 第136-137页 |
| A.3 VASP | 第137-139页 |
| Appendix B SMALL PROGRAMS AND SCRIPTS | 第139-141页 |
| B.1 Distance Distribution Function | 第139-141页 |
| Acknowledgement | 第141页 |
