TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C₆₀ Complexes

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.