| Abstract | 第1-6页 |
| 中文摘要 | 第6-10页 |
| Chapter One Introduction | 第10-29页 |
| ·Background | 第10-11页 |
| ·The Significance of Clusters | 第11-12页 |
| ·Spectroscopic Methods for the Studies of Clusters | 第12-17页 |
| ·Role of Theoretical Calculations in the Studies of Clusters | 第17-19页 |
| ·Research Progress of Sequential Oxidation in the Transition Metal Oxide Clusters | 第19-24页 |
| ·Development of the Aromatic Clusters | 第24-27页 |
| ·Objectives | 第27-29页 |
| Chapter Two Probing the Electronic and Structural Properties of the Niobium Trimer Clusters and its Mono- and Di-oxides Clusters: Nb_3O_n~(-/0) (n = 0-2) | 第29-52页 |
| ·Introduction | 第29-30页 |
| ·Experimental Background | 第30-32页 |
| ·Computational Details and Results | 第32-38页 |
| ·Density Functional Calculations | 第32-33页 |
| ·Theoretical Results | 第33-38页 |
| ·Discussion | 第38-50页 |
| ·Comparison between Experiment and Theory | 第38-48页 |
| ·Comparison of Nb_3~-vs. Ta_3~ | 第48-49页 |
| ·Molecular Orbital Analyses and Sequential Oxidation | 第49页 |
| ·Nb_3O_2~-: Terminal vs. Bridging Oxygen Atom | 第49-50页 |
| ·Conclusions | 第50-52页 |
| Chapter Three A Novel Bonding Mode: Multiple Aromaticity in the Ta3-Cluster | 第52-67页 |
| ·Introduction | 第52-53页 |
| ·Experimental Background | 第53-56页 |
| ·Computational Details and Results | 第56-60页 |
| ·Density Functional Calculations | 第56-57页 |
| ·Theoretical Results | 第57-60页 |
| ·Discussion | 第60-65页 |
| ·Comparison between Experiment and Theory | 第60-64页 |
| ·Chemical Bonding in Ta_3~- (D_(3h),~5A_1' ): All-Metal -Aromaticity | 第64-65页 |
| ·Conclusions | 第65-67页 |
| Chapter Four Structural Evolution, Sequential Oxidation, and Chemical Bonding in Tritantalum Oxide Clusters: Ta_3O_n~(-/0)(n = 1-8) | 第67-86页 |
| ·Introduction | 第67-68页 |
| ·Experimental Background | 第68-70页 |
| ·Computational Details and Results | 第70-74页 |
| ·Density Functional Calculations | 第70页 |
| ·Theoretical Results | 第70-74页 |
| ·Discussion | 第74-85页 |
| ·Comparison between Experiment and Theory | 第74-78页 |
| ·Structural Evolution of Ta_3O_n~- (n = 1-8) Clusters | 第78页 |
| ·Molecular Orbital Analyses and Sequential Oxidation | 第78-81页 |
| ·Trend of Electron Binding Energies as a Function of O Content | 第81-82页 |
| ·On the Bonding in the Ta_3O_n~- Clusters | 第82-83页 |
| ·Terminal vs. Bridging Oxygen Coordination in Ta_3O_2~-and Nb_3O_2~- | 第83-85页 |
| ·Conclusions | 第85-86页 |
| Chapter Five Tetratungsten Oxide Clusters W_4O_n~(-/0)(n = 10-13):Structural Evolution and Chemical Bonding | 第86-109页 |
| ·Introduction | 第86-87页 |
| ·Density Functional Calculations | 第87-89页 |
| ·Theoretical Results | 第89-94页 |
| ·Stoichiometric Clusters: W_4O~(12)and W_4O_(12)~- | 第89-90页 |
| ·Oxygen-Rich Cluster: W4O13and W_4O_(13)~- | 第90-91页 |
| ·Oxygen-Deficient Cluster: W4O11and W_4O_(11)~- | 第91-92页 |
| ·Oxygen-Deficient Cluster: W_4O_(10) and W_4O_(10)~- | 第92-94页 |
| ·Discussion | 第94-108页 |
| ·Structural Evolution of W_4O_n~(-/0)(n = 1013) Clusters | 第94-95页 |
| ·Interpretation of the Simulated Photoelectron Spectra and Molecular Orbital Analyses | 第95-105页 |
| ·Comparison between W_4O_n~(-/0) and W_xO+n~(-/0)(x = 1–3) | 第105-108页 |
| ·Conclusion | 第108-109页 |
| Chapter Six Concluding Remarks | 第109-111页 |
| Acknowledgements | 第111-112页 |
| Supporting Information | 第112-165页 |
| Reference | 第165-187页 |
| Resume | 第187-189页 |
| List of Publications | 第189-190页 |
