CAJ | 학술논문

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。
이병3-6분배위경화석묵희편층모형，채용양자화학밀도범함이론방법(DFT)재B3LYP/6-31G (d, p)수평상진행료궤하결구전우화，토론료분자결구、능량、전선분자궤도등성질적변화규률。재득도화합물기태은정구형적기출상，운용함시밀도범함이론(TD-DFT)계산료전자흡수광보적성질。계산결과현시변연경화석묵희편층균위평면결구，선형부수의형결구능량최저，결구최은정。수착석묵희편층배수적증가HOMO궤도능량증가，LUMO궤도능량강저，능극능량강저，최대흡수파장명현홍이。
Theoretical studies on the edge hydrogenated graphene sheet models formed by combining 3-6 benzene rings were carried out by using the Density Functional Theory (DFT) at B3LYP/6-31G (d, p) level to obtain the optimized equilibrium structures. The molecular geometric structures, energies, frontier molecular orbitals were investigated in detail. On this basis, the electronic transition energy of the excited state was calculated by using Time-Dependent Density Functional Theory (TD-DFT). The calculation results indicated that the edge hydrogenated graphene sheets were planar, and the linear armchair structure was the most stable one. HOMO energy increased and LUMO energy decreased with the number of benzene rings increasing which leaded to the energy gap decreasing and the maximum absorption spectra red shifted significantly.