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.

中文翻译：

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TDDFT研究核酸碱基-C ₆₀配合物的光激发

从理论上探讨了C ₆₀作为核酸碱基（NAB）光学传感器的潜力。我们研究了气相中C ₆₀上四种腺嘌呤，腺嘌呤，胞嘧啶，鸟嘌呤和胸腺嘧啶的吸附。对于使用分散校正的密度泛函获得的最佳NAB @ C ₆₀吸附构型，我们使用随时间变化的密度泛函理论来计算可见-近-紫外光学响应。尽管分离出的C ₆₀和NAB分子没有表现出可见光激发，但我们发现C ₆₀ / NAB共轭会在可见光范围内产生明显的光谱特征。这些结果表明，C ₆₀ 共轭可用于单个NAB的光电检测。