Hasan Md Mehade, Bithe Shahida Akter, Neher Budrun, Ahmed Farid
Department of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
Department of Physics, Jahangirnagar University, Dhaka, 1342, Bangladesh.
J Mol Model. 2022 Feb 14;28(3):59. doi: 10.1007/s00894-022-05048-4.
Adsorption of CClF, CClF, CClF, F, and O has been investigated systematically on the polythiophene (PT) moieties using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level. Here, geometry optimizations have been performed on some polythiophene (5PT and 7PT) complexes. Likewise, adsorption energies, dipole moments, HOMO-LUMO orbital analysis, density of states (DOSs), global indices, and UV-vis spectra are calculated using the DFT method. Energies of interaction and HOMO-LUMO gap show that polythiophene has the highest sensitivity toward O for B3LYP functional. According to our findings, CFCs, F, and O molecules can be physically adsorbed on the moieties of polythiophene.
已使用B3LYP/6-31G(d)水平的密度泛函理论(DFT)计算，系统地研究了CClF、CClF、CClF、F和O在聚噻吩(PT)部分上的吸附情况。在此，对一些聚噻吩(5PT和7PT)配合物进行了几何优化。同样，使用DFT方法计算了吸附能、偶极矩、HOMO-LUMO轨道分析、态密度(DOS)、全局指标和紫外可见光谱。相互作用能和HOMO-LUMO能隙表明，对于B3LYP泛函，聚噻吩对O具有最高的灵敏度。根据我们的研究结果，CFCs、F和O分子可以物理吸附在聚噻吩部分上。
