The current paper investigated Venlafaxine, Azithromycin, Erythromycin and Ciprofloxacin medications absorption properties interactions with single-walled carbon nanotubes (SWNT). All calculations were performed by using Gaussian 09 software. Calculations were applied to atoms using the B3LYP theory that is the famous function of DFT method and basis set 6-31G (d, p). The atoms are calculations were all performed at Quantum level. Using the above method, all systems’ degrees of freedom was optimized. It is worth noting that all calculations were carried out in the gas phase. The current paper investigated Van der Waals attraction of the medication on the SWNT (5, 5). Van der Waals was studied in the gas phase configuration. The binding energy depends on the group on which CNT is absorbed in Van der Waals attraction.
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