2018, Vol.21, No.4, pp.378 - 383
Structure and energy calculations of modified models of single walled carbon nanotubes (SWNTs) have been performed using quantum chemical method at DFT/B3LYP/SV/Lanl2DZ level of theory. The nanotube was modified with sets of COOH groups and cisplatin molecules. The groups were added at the end and sidewall of the nanotube. The differences in structure, energetics and reactivity, depending on presence of a solvent of functionalized SWNTs, were observed.
Key words: DFT-modeling, functionalized carbon nanotubes, cisplatin, cancer therapy, reactivity
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