Maryam Ebrahimikia
[ 1 ] - Pyrrole detection by BeO nanotube: DFT studies
Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorptio...
[ 2 ] - ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY
Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...
[ 3 ] - TATB Interaction with Carbon Nanocone and Nanocone Sheet: A Comprehensive Computational Study
In this study 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) interaction with carbon nanocone(NC) and nanocone Sheet (NCS) was evaluated by density functional theory. The calculated thermodynamic parameters including Gibbs free energy changes and Enthalpy alterations showed the interaction of TATB with the both nanostructures are exothermic, spontaneous, experimentally possible ...
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