Nagarajan V, Chandiramouli R
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613401, India.
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613401, India.
J Mol Graph Model. 2021 Jun;105:107895. doi: 10.1016/j.jmgm.2021.107895. Epub 2021 Mar 11.
We investigated the structural stability of β-tellurene nanoribbon (β-TeNR) and explored the adsorption behaviour of glycine, acetate, and methylamine malodorous molecules on β-TeNR based on ab-initio calculations. Besides, β-TeNR exhibits semiconducting behaviour with a direct energy gap (E) of 1.657 eV. In the beginning, the dynamical solidity and geometrical firmness were confirmed with regard to the phonon band spectrum and negative cohesive energy (-3.406 eV/atom), respectively. With the support of band structure and PDOS (projected-density of states), the electronic characteristics of β-TeNR are explored. Provocatively, two dissimilar superior adsorption sites (top &hollow-sites) of chief malodorous on β-TeNR were demonstrated with regard to the average band gap variation (E), Bader charge transfer (Q), and binding energy (E). The calculated E of preferential interaction sites is found to be in the scope of -0.190 to -1.751 eV referring to mixed physisorption and chemisorption type of interaction upon β-TeNR. The outcomes recommend that β-TeNR can be positively utilised as a chemi-resistor to sense the glycine, acetate, and methylamine molecules in an unpleasant atmosphere.
我们基于从头算计算研究了β-碲烯纳米带（β-TeNR）的结构稳定性，并探究了甘氨酸、乙酸盐和甲胺等恶臭分子在β-TeNR上的吸附行为。此外，β-TeNR表现出半导体行为，其直接能隙（E）为1.657电子伏特。首先，分别通过声子能带谱和负结合能（-3.406电子伏特/原子）证实了其动力学稳定性和几何稳定性。在能带结构和态密度投影（PDOS）的支持下，对β-TeNR的电子特性进行了探究。值得注意的是，针对平均带隙变化（E）、巴德电荷转移（Q）和结合能（E），证明了β-TeNR上主要恶臭物质的两个不同的优越吸附位点（顶位和空穴位）。计算得出的优先相互作用位点的E值在-0.190至-1.751电子伏特范围内，这涉及到β-TeNR上混合的物理吸附和化学吸附相互作用类型。结果表明，β-TeNR可被积极用作化学电阻器，以检测恶劣环境中的甘氨酸、乙酸盐和甲胺分子。
