Published July 26, 2024
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2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study
Creators
- 1. College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China
- 2. Institution for carbon neutrality, Zhejiang wanli university, Ningbo, Zhejiang 31500, china
- 3. Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, 610054, China
- 4. Department of Engineering Physics, New LiuQing Building, Haidian District, Tsinghua University Beijing, China
- 5. School of Physics, Nankai University, Tianjin 300071, P. R. China
- 6. National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
- 7. International Center for Quantum Materials, School of Physics, Peking University, Beijing, 100871, China
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Description
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.
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References
Preprint A Hassan, A Mehmood, U Younis, MA Ghazanfar, Y Wang, XQ Tian, QF Sun, Nucleic Acids Research. (Submitted)