Department of Electrical and Computer Engineering, Concordia University, Montreal, Canada.
Department of Electronics and Communication Engineering, Guru Nanak Dev University Regional Campus, Jalandhar, Punjab, India.
J Mol Model. 2020 Feb 27;26(3):63. doi: 10.1007/s00894-020-4313-z.
Density functional theory based first-principles investigation study is done on armchair silicene nanoribbons (ASiNRs) for adsorption of uric acid molecule. Pristine and defect-induced variants of ASiNR are considered, and the electronic and transport properties are calculated with the adsorption. The pristine ASiNR with zero band gap is engineered with defect to create a band gap, and a significant change in the band structure of defective ASiNR after the adsorption is observed. The adsorption energy of the defective complex is calculated as - 9.21 eV which is more compared to that of the pristine counterpart, whose adsorption energy comes out to be 7.76 eV. The study shows that introduction of defect reduced the sensitivity of ASiNR toward uric acid molecule.
基于密度泛函理论的第一性原理研究对扶手椅型硅烯纳米带（ASiNRs）吸附尿酸分子进行了研究。考虑了原始和缺陷诱导的 ASiNR 变体，并通过吸附计算了电子和输运性质。原始的具有零带隙的 ASiNR 通过缺陷工程产生带隙，并观察到吸附后缺陷 ASiNR 的能带结构发生显著变化。缺陷复合物的吸附能计算为-9.21 eV，这比原始复合物的吸附能-7.76 eV 更大。该研究表明，引入缺陷降低了 ASiNR 对尿酸分子的敏感性。
