一组芳香族化合物(苯,萘,蒽,和并苯)选择使用密度泛函理论(DFT)基于量子力学计算设计了四片石墨烯,依靠循环聚合机理。理论结果表明,石墨烯-I是最稳定的,取决于EHOMO(-4.91601eV)的值,间隙能量(2.76549eV),和总能量(-3447.42377654a.u.)。热力学理论结果表明,所有反应都是放热和自发的。石墨烯是二维平面,因此纳米管设计过程具有两种可能性:第一种关于x轴(水平(H)),第二种关于y轴(垂直(V))。理论结果给出了两组:第一组以牺牲由其制备的纳米管为代价,为石墨烯提供了更多的稳定性,即,与由其制备的纳米管相比,石墨烯-I和第二种对石墨烯的稳定性较低,即,石墨烯-II,石墨烯-III,和石墨烯-IV),取决于HOMO的能量和间隙能量。对于以下化合物(石墨烯-II,纳米管-II-V,纳米管-III-H,和纳米管-IV-V),在太阳能电池中制造那些重要的化合物。这些理论结果表明了从芳香族化合物制备石墨烯和纳米管的可能性,使具有重要应用的新化合物的制备加倍,同时消除对环境有害的芳族化合物。
A group of aromatic compounds (benzene, naphthalene, anthracene, and tetracene) was selected to design four sheets of graphene based on quantum mechanics calculations using the density function theory (DFT), leaning on the cyclic polymerization mechanism. Theoretical results offer that graphene-I is the most stable depending on the values of EHOMO (- 4.91601 eV), gap energy (2.76549 eV), and total energy (- 3447.42377654 a.u.). The thermodynamic theoretical outcome showed that all reactions are exothermic and spontaneous. Graphene is a two-dimensional plane, so the
nanotube design process is with two possibilities: the first about the x-axis (horizontal (H)) and the second about the y-axis (vertical (V)). The theoretical results gave two groups: the first gave more stability to graphene at the expense of the nanotubes prepared from it, namely, graphene-I and the second gave less stability to graphene compared to the nanotubes prepared from it, namely, graphene-II, graphene-III, and graphene-IV), depending on the energy of HOMO and gap energy. The value of gap energy ranged (from 1.10370 to 1.79922 eV) for the following compounds (graphene-II,
nanotube-II-V,
nanotube-III-H, and
nanotube-IV-V), making those important compounds in solar cells. These theoretical results showed the possibility of preparing graphene and then nanotubes from aromatic compounds, giving the benefit of doubling the preparation of new compounds with important applications and at the same time eliminating aromatic compounds harmful to the environment.