Hassan Abdallah
Department of Chemistry, Education College, Salahaddin University, Erbil, Iraq
[ 1 ] - Optical Properties of Some Oligothiophene Derivatives: DFT Study
Polythiophenes are of considerable interest as synthetic metals. The optical properties of polythiophenes can be easily affected by alkyl chain or other side groups to the thiophene ring. The effect of polymerization degree on the energy gap was studied in the case of polythiophene as a conjugated polymer at B3LYP/6-31+G(3d,3p) level of theory. Up to n = 16 could be confident that this degree o...
[ 2 ] - Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study
Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. Both internal and external adsorption on nanotubes is increased with the angle of interact...
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