本論文使用李明憲老師提出的鍵結密度分析方法，這是一個能把電子雲分解出不同的鍵結類型的分析工具，像是σ鍵、σ*鍵、π鍵、π*鍵等等。現在進一步的能夠將態密度(Density of states)、吸收能譜與放射能譜作貢獻分解。利用鍵結密度分析工具探討一般鑽石與六方鑽石，為什麼這兩種材料鍵結形式的差異，能夠造成六方鑽石沿C軸方向較硬的原因。還有在奈米鑽石上的研究上，以新方法來區分奈米鑽石不同相的電子能譜及其鍵結型態的差異。最後由於結構搜尋(structure search)方法的發展成熟，發現了許多新的純碳晶體，例如M-carbon、W-carbon、F-carbon等等。我們將把鍵結密度分析工具應用在探討純碳結構的多變性機制上。 We use the Bonding density analysis method proposed by Prof. Ming-Hsien Lee in this thesis. It is available to decompose the electron density with different bond-types, such as σ bond, σ * bond, π bond, π * bond, etc. Now we can further improve chemical bond-type decomposition in the Density of states, the Absorption spectrum and the Emission spectrum.
Using the Bonding density analysis method on studying diamond and lonsdaleite allow one to explain why these two materials are different structures which cause that the lonsdaleite along the C axis are harder than diamond.
To help understanding of structure recently discovered nano-diamond, we also provide a new method to distinguish their different phases and different bonding structure.
Also, due to the maturity of the development of the structure search process, many new crystal structures composed of pure carbon are found, such as M-carbon, W-carbon, F-carbon, etc. We have applied the bonding density method on those pure carbon structures and explore more new mechanisms of them.
