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In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H2S, NH3, and O2 on Al12P12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X levels of theory and have been calculated with the 6-311++G** basis set. The adsorption of HCOH, H2S, NH3, and O2 molecules can be attributed to the chemical...
Carbon nanotubes are the most important nanotechnology combinations, one of their most important applications being in the science of nano-electronic segments. In the present study, CO2 molecule interaction with the outer surface of Zigzag (5,0) and Armchair (5,5) carbon nanotubes with specified and optimized lengths and diameters has investigated. Significance of this study is injection of insoluble...
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