Arzoo Hassan^1*, Andleeb Mehmood², Umer Younis^3*, Mahmood Ahmad Ghazanfar^4*, Yong Wang^5*, Xiaoqing Tian^1,6*, Qing-Feng Sun^7*

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

* Corresponding authors emails: arzoo.hassan11@hotmail.com, umer.younas@pku.edu.cn, maghazanfar@gmail.com, yongwang@nankai.edu.cn, xqtian@szu.edu.cn, Sunqf@pku.edu.cn

DOI10.24435/materialscloud:cw-ct [version v1]

Publication date: Jul 26, 2024

How to cite this record

Arzoo Hassan, Andleeb Mehmood, Umer Younis, Mahmood Ahmad Ghazanfar, Yong Wang, Xiaoqing Tian, Qing-Feng Sun, 2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study, Materials Cloud Archive 2024.112 (2024), https://doi.org/10.24435/materialscloud:cw-ct

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.

Materials Cloud sections using this data

Files

File name	Size	Description
PG.zip MD5md5:61e612b524877f8a75b142c51e49904a	32.9 MiB	The Foloowing File contains optimized DNA nucleic bases adsorbed PG structures, OUTPUT files and Band data
p-Si.zip MD5md5:75dabf87ddce93760571ba14801cb045	30.5 MiB	This file contains, Optimized structures, OUTPUT files and Band data of DNA nucleic bases adsorbed p-Si structures

License

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External references

Keywords

DFT electronic structure 2D materials