TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C<inf>60</inf> Complexes

Publication Type:
Journal Article
Citation:
Journal of Physical Chemistry A, 2017, 121 (47), pp. 9058 - 9063
Issue Date:
2017-11-30
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© 2017 American Chemical Society. The potential of C60 as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C60 in the gas phase. For the optimal NAB@C60 adsorption configurations, obtained using a dispersion-corrected density functional, we calculate the vis-near-ultraviolet optical response using time-dependent density functional theory. While the isolated C60 and NAB molecules do not exhibit visible optical excitation, we find that C60/NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C60 conjugation can be applied for photodetection of individual NABs.
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