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以并3-6苯环为氢化石墨烯片层模型,采用量子化学密度泛函理论方法(DFT)在B3LYP/6-31G(d,p)水平上进行了几何结构全优化,讨论了分子结构、能量、前线分子轨道等性质的变化规律。在得到化合物基态稳定构型的基础上,运用含时密度泛函理论(TD-DFT)计算了电子吸收光谱的性质。计算结果显示边缘氢化石墨烯片层均为平面结构,线型扶手椅型结构能量最低,结构最稳定。随着石墨烯片层环数的增加HOMO轨道能量增加,LUMO轨道能量降低,能隙能量降低,最大吸收波长明显红移。
Taking the 3-6 benzene ring as the graphene hydride layer model, the geometrical structure optimization was carried out at the B3LYP / 6-31G (d, p) level by means of quantum chemical density functional theory (DFT). The molecular structure , Energy, frontier molecular orbital and other properties of the law of change. Based on the stable configuration of the ground state of the compound, the properties of electron absorption spectra were calculated by using time-dependent density functional theory (TD-DFT). The calculated results show that the edge hydrogenated graphene sheets are all planar and the linear armchair structure has the lowest energy and the most stable structure. The HOMO orbital energy increases, the LUMO orbital energy decreases, the energy of the energy gap decreases, and the maximum absorption wavelength shifts significantly with the increase of the ring number of graphene sheets.