HEWA Y ABDULLAH
Articles written in Bulletin of Materials Science
Volume 42 Issue 4 August 2019 Article ID 0142
The latest molecular constant potential energy curves used for the electronic ground states of I2, F2 and CO molecules are constructed by the Rydberg–Klein–Rees–Vanderslice (RKRV) method. The Morse, Rydberg, Hulbert–Hirschfelder and extended Rydberg potential functions compare each other and have good agreement with RKRV curves for these molecules. The percentage deviations from RKRV curves are drawn at the same abscissa scale. These curves show that the extended Rydberg potential energy curve deviation is <0.5−2% error to dissociation limit.
Volume 44 All articles Published: 1 July 2021 Article ID 0198
We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and evaluated theoretically. The quantum simulations have been performed at the density functional theory (DFT) level with four different functionals (i.e., M06-2X, xB97XD, CAM-B3LYP and B3LYP-D3) with a split-valence triple-zeta basis set (6-311G(d)). We found that adsorption on the SiCGeNT is most favourable, while that on the pristine CNT yields the lowest adsorption energy. Adsorption on these nanotubes is not accompanied by an active charge-transfer phenomenon; instead, it is driven by weak van der Waals forces. The HOMO–LUMO energy gaps drastically change when the dopant atom is added to the SiCNT, thereby improving their overall adsorption capability. Among all of the adsorbents investigated here, SiCGeNT shows the most favourable for designing effective HCFC-124 nanosensors.
Volume 45, 2022
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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