利用第一原理計算來詳細探討單層與雙層氫化石墨烯，使其顯示出獨特的電子特性。當氫原子濃度高的時候，它們是帶有許多自由載子的金屬，除了具有巨大能隙之雙面接氫的單層氫化石墨烯以外。能帶結構的劇烈變化包含了狄拉克角錐(Dirac cone)的破壞、碳原子與氫原子主導的能帶在低能和中能區域被創造以及許多額外的band-edge states。
態密度展現出許多的峰以及特殊肩膀結構，所有主要特色均源自於C-H與C-C鍵中軌域鍵結間的競爭或合作，藉由原子主導的能帶結構、電荷分佈以及軌域投影態密度來表明。

Hydrogenated monolayer and bilayer graphenes exhibit unique electronic properties, being explored in detail using the first-principle calculations. For the high hydrogen concentration, they are metals with many free carriers except for the double-side functionalized monolayer graphene with a large energy gap. The dramatic changes in energy bands include the destruction of Dirac cone, the created (C,H)-dominated low- and middle-energy bands, and a lot of extra band-edge states.
A plenty of special shoulders and peaks are revealed in density of states. All the main features come from the competition or cooperation among the orbital bondings in the C-C and C-H bonds, as indicated from the atom-dominated band structure, the charge distribution and the orbital-projected density of states.

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