Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran.
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran.
J Mol Graph Model. 2023 May;120:108420. doi: 10.1016/j.jmgm.2023.108420. Epub 2023 Jan 22.
Here, the electronic transport characteristics of the 1,3,3-trimethylindolino-6'-nitrobenzopyrylospiran were studied by using NEGF and DFT methods. By being exposed to UV or visible light, this molecule can change from its MC to SP states. The titled structure was optimized at B3LYP/6-311++G(d,p) level of theory. To obtain conductivity results, the electrons of metal and organic atoms were approached by the single-plus polarization (SZP) for single-zeta and double-plus polarization (DZP) for double zeta basis sets, respectively. We examined some factors in this study, including various molecule geometries, the type of surface materials (Platinum, gold, and silver), the switching ratio, the gap between HOMO and LUMO levels, and the transmission spectra, at different bias voltages. The outcomes show that conductivity transforms from an off-state (high resistance) to an on-state as the molecule switches from MC to SP form (low resistance).
在这里，通过使用 NEGF 和 DFT 方法研究了 1,3,3-三甲基吲哚啉-6'-硝基苯并吡喃螺环的电子输运特性。该分子可以通过暴露在紫外光或可见光下从 MC 态转变为 SP 态。在 B3LYP/6-311++G(d,p)理论水平下对标题结构进行了优化。为了获得电导率结果，分别使用单加极化（SZP）单-ζ和双加极化（DZP）双-ζ基组接近金属和有机原子的电子。我们在这项研究中检查了一些因素，包括各种分子几何形状、表面材料类型（铂、金和银）、开关比、HOMO 和 LUMO 能级之间的间隙以及不同偏置电压下的传输谱。结果表明，当分子从 MC 态转变为 SP 态（低电阻）时，电导率从关态（高电阻）转变为开态（低电阻）。
