In the present study, the interaction of curcumin molecule with a series of functionalized carbon quantum dots (f-CQDs, f=-OH, -NH₂, -COOH) was investigated for drug sensing purposes by using density functional theory (DFT) calculations. After functionalization, the adsorption capacity of CQDs for curcumin was improved to a certain extent. The quantum theory of atoms in molecules (QTAIM) and symmetry-adapted perturbation theory (SAPT) energy decomposition revealed that the dispersion force played a dominant role in the stabilizing. The energy gap of the CQDs was reduced through functionalization. The adsorption of curcumin led to a significant energy gap change especially for CQDs with -COOH functionalized (-21.39 %), suggesting its promising sensor performance to curcumin. The detection ability of CQDs and f-CQDs for curcumin was further assessed by simulating the ultra-violet visible (UV–vis) and infrared (IR) spectra.

在本研究中，通过使用密度泛函理论（DFT）计算，研究了姜黄素分子与一系列功能化碳量子点（f-CQDs，f =-OH，-NH _{2 ，-COOH）的相互作用，用于药物传感目的}。功能化后，CQDs对姜黄素的吸附能力得到一定程度的提高。分子中原子量子理论（QTAIM）和对称适应微扰理论（SAPT）能量分解揭示了色散力在稳定中起主导作用。CQD 的能隙通过功能化而减小。姜黄素的吸附导致显着的能隙变化，特别是对于具有-COOH官能化的CQD（-21.39％），表明其对姜黄素的传感器性能很有前景。通过模拟紫外可见 (UV-vis) 和红外 (IR) 光谱进一步评估了 CQD 和 f-CQD 对姜黄素的检测能力。