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Computational Chemistry of Anthracene (PAH) Removal by SWNT Nano-filters: DFT

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Figure

Fig. 1. The optimized geometrical structure of: a) anthracene, b) single-walled carbon nanotube (8,8) and c)               situations of anthracene absorption on SWNT
Fig. 2. Ball-and-stick model configuration of anthracene passing into and adsorption on the SWNT (8,8)
Fig. 5. The E ad  kcal mol -1  of anthracene adsorption at the end of SWNT (8,8).

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