Adsorption of the sorbic acid drug onto the surface of coronene/fullerene/fullerene like nanocages was investigated by theoretical calculations. Our results showed that the sorbic acid drug connects the nanoclusters through oxygen and hydrogen atoms. Due to the adsorption of the sorbic acid drug, there are significant changes in chemical descriptors and nonlinear optical properties. Energy gap values of all nanocluster systems are reduced, resulting in enhance in the conductivity of systems except for fullerene. All complex’s ultraviolet (UV) visible wavenumber is blue-shifted and especially for coronene and fullerene complex, the values are very high. The enhancement for different functional group wavenumbers in the Raman spectrum indicates that it is possible to make a nanocage sensor for the detection of these compounds using surface-enhanced Raman scattering (SERS). Docking gives good values of atomic contact energies and suitable for drug delivery.

通过理论计算研究了山梨酸药物在晕苯/富勒烯/富勒烯类纳米笼表面的吸附。我们的结果表明山梨酸药物通过氧和氢原子连接纳米团簇。由于山梨酸药物的吸附，化学描述符和非线性光学性质发生显着变化。所有纳米团簇系统的能隙值都降低，导致除富勒烯外的系统的导电性增强。所有配合物的紫外（UV）可见光波数都发生蓝移，尤其是晕苯和富勒烯配合物的值非常高。拉曼光谱中不同官能团波数的增强表明可以使用表面增强拉曼散射（SERS）制造纳米笼传感器来检测这些化合物。对接提供了良好的原子接触能值并适用于药物输送。