The behaviour of semiconducting graphene quantum dots (GQDs), as good candidates for various biological carrier applications and optical sensing, are necessary to be studied under various conditions. In this study, GQD models were generated according to the geometrical and chemical specifications of synthesized GQDs to achieve the most realistic models. The GQDs’ bandgap and distribution of their electric surface charges were obtained using computational chemistry method. Finite element analysis was conducted on pristine and defective GQDs to study Young and shear modulus. Buckling load and resonant frequency modes of GQDs were calculated analytically and demonstrated under various boundary conditions. The dimension of GQDs has an average of 3.5 ± 0.4 nm, with an interlayer spacing of 0.36–0.40 nm. Computational chemistry studies revealed the characteristic zero-band-gap nature of graphene. Finite element studies showed that the by introducing the inevitable dislocation, mono atom vacancy and Stone–Wales defects to GQD models, their mechanical properties reduces to approach data from experimental investigations, whereas an increase in the number of layers does not influence the obtained results significantly.

作为各种生物载体应用和光学传感的良好候选者，半导体石墨烯量子点（GQD）的行为必须在各种条件下进行研究。在这项研究中，GQD模型是根据合成GQD的几何和化学规格生成的，以实现最真实的模型。使用计算化学方法获得GQD的带隙及其表面电荷的分布。对原始和有缺陷的GQD进行了有限元分析，以研究杨氏模量和剪切模量。分析计算了GQD的屈曲载荷和共振频率模式，并在各种边界条件下进行了演示。GQD的尺寸平均为3.5±0.4 nm，层间间距为0.36-0.40 nm。计算化学研究揭示了石墨烯的零带隙特性。有限元研究表明，通过将不可避免的位错，单原子空位和Stone-Wales缺陷引入GQD模型，它们的力学性能降低到接近实验研究的数据，而层数的增加不会显着影响所获得的结果。