2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study
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https://archive.materialscloud.org/doi/10.24435/materialscloud:cw-ct
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资源简介：
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.
提供机构：
Materials Cloud
创建时间：
2024-07-26
