School of Chemical & Biotechnology, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
J Mol Graph Model. 2018 Oct;85:48-55. doi: 10.1016/j.jmgm.2018.07.001. Epub 2018 Jul 6.
The geometric stability of silicane layer (H-Si) is explored using the first-principles investigation. The electronic properties of H-Si are ascertained, and tunable electronic properties of H-Si leads to the application in sequencing the deoxyribonucleic acid (DNA)/riboxy nucleic acid (RNA). The adsorption behavior of DNA/RNA nucleobases on H-Si is explored using Bader charge transfer, adsorption energy, and energy gap. Moreover, there is a significant change in the band structure and density of states of H-Si upon adsorption of nucleobases. We observed that all the nucleobases are physisorbed on H-Si via van der Waals interaction. The adsorption of nucleobases on H-Si is in the order G > C > A = T > U. The findings of the result demonstrate that H-Si can be used to identify the nucleobases, which can be used for DNA/RNA sequencing in medical science and biotechnology.
使用第一性原理研究探索硅烷层（H-Si）的几何稳定性。确定 H-Si 的电子性质，H-Si 的可调谐电子性质可应用于脱氧核糖核酸（DNA）/核糖核酸（RNA）测序。使用 Bader 电荷转移、吸附能和能隙研究 DNA/RNA 碱基在 H-Si 上的吸附行为。此外，在吸附碱基后，H-Si 的能带结构和态密度发生了显著变化。我们观察到所有碱基都是通过范德华相互作用物理吸附在 H-Si 上的。碱基在 H-Si 上的吸附顺序为 G>C>A=T>U。结果表明，H-Si 可用于识别碱基，可用于医学科学和生物技术中的 DNA/RNA 测序。
