本研究利用第一原理計算方法研究及回顧了石墨烯系統化學鍵結誘導的豐富性質。其中幾何與電子性質受層數，堆疊排列，滑移造成排列轉換和獨特吸附原理影響之下產生極大的改變。尤其是對於氫和氟頂部吸附原子可以顯著地誘導彎曲結構。電子結構是由碳原子和（碳原子）所組成的能帶，存在線性、拋物線、扁平、寬邊形和振盪能帶，伴隨著局部臨界點。藉由碳與吸附原子間多軌道或單軌道化學鍵的改變，影響了石墨烯系統為半金屬或半導體的特性。石墨烯氧化物和氫化石墨烯具有可調控的能隙。氟化石墨烯可以是半導體或空穴摻雜金屬，而其它鹵化系統屬於後者。氫化與鹵化的石墨烯顯示了某些分佈下鐵磁自旋配置。最後討論結構與原子豐富基本性質並與實驗測量進行相互比較，也探討潛在的應用。

This dissertation presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the stacking configurations, the sliding-created configuration transformation, and the distinct adatom adsorptions. The top-site adsorptions can induce the significantly buckled structures, especially for hydrogen and fluorine adatoms. The electronic structures consist of the carbon-, adatom- and (carbon,adatom)-dominated energy bands. There exist the linear, parabolic, partially flat, sombrero-shaped and oscillatory band, accompanied with various kinds of critical points. The semimetallic or semiconducting behaviors of graphene systems are dramatically changed by the multi- or single-orbital chemical bondings between carbons and adatoms. Graphene oxides
and hydrogenated graphenes possess the tunable energy gaps. Fluorinated graphenes might be semiconductors or hole-doped metals, while other halogenated systems belong to the latter. The ferromagnetic spin configuration is revealed in hydrogenated and halogenated graphenes under certain distributions. Structure- and adatom-enriched essential properties are compared with the experimental measurements, and potential applications are also discussed.

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