TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C<inf>60</inf>Complexes
- Publication Type:
- Journal Article
- Journal of Physical Chemistry A, 2017, 121 (47), pp. 9058 - 9063
- Issue Date:
© 2017 American Chemical Society. The potential of C60as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C60in the gas phase. For the optimal NAB@C60adsorption 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 C60and 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 C60conjugation can be applied for photodetection of individual NABs.
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