长春大学学报
長春大學學報
장춘대학학보
Journal of Changchun University
2011年
6期
70-72
,共3页
密度泛函理论%石墨烯纳米带%电子结构
密度汎函理論%石墨烯納米帶%電子結構
밀도범함이론%석묵희납미대%전자결구
density functional theory%graphene nanoribbon%electronic structure
利用第一原理密度泛函理论,计算了边缘氢化和COH,CO边缘氧化的锯齿型石墨烯纳米带的结构稳定性和电子结构性质。能量计算表明,这些氧化的纳米带比边缘氢化纳米带要稳定。此外,OH官能团产生了和H边缘类似的能带结构,而CO官能团产生了复杂的金属能带结构,边缘氧化引入了穿越费米能级的半占据能带。相应结果为制备石墨烯基纳米电子器件提供了理论依据。
利用第一原理密度汎函理論,計算瞭邊緣氫化和COH,CO邊緣氧化的鋸齒型石墨烯納米帶的結構穩定性和電子結構性質。能量計算錶明,這些氧化的納米帶比邊緣氫化納米帶要穩定。此外,OH官能糰產生瞭和H邊緣類似的能帶結構,而CO官能糰產生瞭複雜的金屬能帶結構,邊緣氧化引入瞭穿越費米能級的半佔據能帶。相應結果為製備石墨烯基納米電子器件提供瞭理論依據。
이용제일원리밀도범함이론,계산료변연경화화COH,CO변연양화적거치형석묵희납미대적결구은정성화전자결구성질。능량계산표명,저사양화적납미대비변연경화납미대요은정。차외,OH관능단산생료화H변연유사적능대결구,이CO관능단산생료복잡적금속능대결구,변연양화인입료천월비미능급적반점거능대。상응결과위제비석묵희기납미전자기건제공료이론의거。
This paper calculates edge-hydrogenation and COH, as wall as the structural stability and electric structure nature of CO edge-oxygenated zigzag graphene nanoribbons (ZGNRs) by using the first principle density functional theory. Energy calculations indicate that these oxidized nanoribbons are more stable than edge-hydrogenated ones. Moreover, OH functional group exert energy band structures similar to H edge, while CO functional group result in a complex metal energy band structure, in which edge-oxidization introduces a half-occupied band across Fermi level. The results provide a theoretical basis for the preparation of graphene nano-electronic components.