Hosseinian A, Bekhradnia A, Vessally E, Edjlali L, Esrafili M D
Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran.
Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran.
J Mol Graph Model. 2017 May;73:101-107. doi: 10.1016/j.jmgm.2017.02.005. Epub 2017 Feb 11.
Nanographenes (NGs) are a segment of graphene whose dangling bonds are saturated with hydrogen atoms, introducing different properties and promising applications. Here we investigate the electronic, thermodynamic, optical, and structural properties of four CXYH NGs (X=B, and Al; and Y=N, and P) based on the density functional theory calculations. It was mainly found that 1) BN-NG is planar molecule and the others are buckybowl-shaped ones, 2) The bowl-to-bowl inversion Gibbs free energies (ΔG) of buckybowl shaped NGs are very huge and the rate constant is very small, hindering the inversion, 3) The relative energetic stability order based on the standard enthalpy of formation (ΔH) is as BN>AlN>BP>AlP, which the BN, and AlN doped NGs are stable at room temperature but the BP and AlP doped ones are instable, 4) The electrical conductivity order of magnitude is inverse of that of stability, 5) An exciton binding energy is predicted in the range of 0.57-0.75eV for the NGs which corresponds to Frenkel exciton type, 6) the NGs are not soluble in organic solvent in agreement with the experimental results and is partially soluble in water solvent with Gibbs free energy of solvation (ΔG) in the range of -6.1 to -10.1kcal/mol.
纳米石墨烯（NGs）是石墨烯的一个分支，其悬键被氢原子饱和，从而呈现出不同的性质和具有前景的应用。在此，我们基于密度泛函理论计算研究了四种CXYH纳米石墨烯（X = B和Al；Y = N和P）的电子、热力学、光学和结构性质。主要发现如下：1）BN - NG是平面分子，其他的是巴基碗状分子；2）巴基碗状纳米石墨烯的碗间反转吉布斯自由能（ΔG）非常大，速率常数非常小，阻碍了反转；3）基于生成标准焓（ΔH）的相对能量稳定性顺序为BN>AlN>BP>AlP，其中BN和AlN掺杂的纳米石墨烯在室温下稳定，但BP和AlP掺杂的则不稳定；4）电导率的量级顺序与稳定性顺序相反；5）预测纳米石墨烯的激子结合能在0.57 - 0.75eV范围内，对应于弗伦克尔激子类型；6）纳米石墨烯不溶于有机溶剂，这与实验结果一致，并且在水溶剂中部分可溶，其溶剂化吉布斯自由能（ΔG）在 - 6.1至 - 10.1kcal/mol范围内。
