Abstract
Theoretical investigations at the M05-2X DFT level employing the 6-31G(d), 6-31G(d,p), 6-31+G(d,p) and cc-pVDZ basis sets show that all nucleic acid bases (NABs), guanine, adenine, cytosine, thymine and uracil form stable stacking complexes with the zigzag (7,0) single-walled carbon nanotube (SWCNT). The values of the BSSE corrected interaction energy suggested that among the bases guanine forms the most stable complex. The other bases generate complexes of similar stability with the considered SWCNT that are less stable than the guanine-SWCNT dimer.
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