近年來石墨烯材料在電子材料應用上佔有十分重要的地位，因此尋求一個良好的理論計算方法來預測石墨烯材料其電子性質及應用極為重要。本篇以石墨烯為研究主軸，藉由理論計算提供資訊給實驗學者，打開石墨烯奈米帶的能隙，作為微電子材料的開關；另一方面，把三角扶手型缺陷石墨烯奈米帶當作新型吸附劑，來吸附重金屬離子。 本研究分為三大部分，第一部分，不同尺寸與形狀的石墨烯的尺寸效應，其電子性質都會隨著碳數增加，其能隙降低。能隙的大小會隨著石墨烯奈米帶的形狀不同而有所差異。不同形狀石墨烯奈米帶進行外圍全取代時，當外圍氫原子數目相同，能隙與外圍雙鍵的數目成正比關係。當石墨烯分子結構彎曲，發現能隙也會有下降的趨勢。第二部分，銀離子吸附上三角形扶手型石墨烯奈米帶，可以使其半導體性質轉變成金屬性，並計算出B-site(碳-碳鍵)為最佳吸附位置。第三部分，是利用三角扶手型缺陷石墨烯奈米帶，進行內圍氮、氧原子的化學修飾，實驗結果發現中間空缺可有效的吸附Fe2+、Co2+、Ni2+、 Cu2+和Zn2+。 Abstract: In recent years, graphene materials play an important role in the application of electronic materials. Therefore, it is very important to seek a good theoretical calculation method to predict the electronic properties and applications of graphene materials. In this paper, graphene as the research axis, by theoretical calculations to provide information to experimental scholars, open the graphene nano-band gap, as a microelectronic material switch; the other hand, the triangular handrail defect graphene nano-band as a new adsorbent, to adsorbe of heavy metal ions. In the first part, the electronic properties of graphene of different sizes and shapes which the energy gap of the graphene decreases with the increase of the carbon number. The size of the band gap will vary with the shape of the graphene nanobands. When the number of external hydrogen atoms is the same, the energy gap is directly proportional to the number of double bonds. In the second part, adsorption of silver ions on the triangular band of graphene nanoribbons can change the semiconducting property into metality, and calculate the B - site (carbon - carbon bond) as the best adsorption position. The third part is the chemical modification of the inner nitrogen and oxygen atoms by using the graphene nanobands with triangular handrail defects. The experimental results show that the middle vacancies can effectively adsorb Fe2 +, Co2 +, Ni2 +, Cu2 + and Zn2 +.
