2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study

The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT (PBE+vdW). The calculated binding affinity on PG and p-Si surface by M062X/6-31G* level of theory and adsorption energies by DFT predicts that PG has higher sensitivity towards DNA nucleic bases compared to p-Si with evident changes in their band structure properties.

所沉积的DNA在碳化硅（PG/p-Si）和金属（Au/W）掺杂的碳化硅（PG/p-Si）薄膜上的吸附结构模型，已基于密度泛函理论（DFT，PBE+vdW）进行了一阶原理计算。通过M062X/6-31G*理论水平计算得到的PG和p-Si表面的结合亲和力，以及DFT计算得到的吸附能，预示着PG相较于p-Si对DNA核苷基团具有更高的敏感性，并伴随着其能带结构性质的显著变化。