Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were performed in the solvent water for the study of the adsorption of the Ribavirin (RIB) on surfaces of the carbon nanotube (CNT) and graphene nanosheet (GNS). After the adsorption, the electronic properties of the CNT and GNS change. The adsorption energies are shown the strong adsorption in GNS/RIB (−0.816 eV) rather than CNT/RIB (0.544 eV). The dipole moment of CNT and GNS changes with the adsorption of the RIB from 0.00 to 4.57 and 7.05 Debye in CNT/RIB and GNS/RIB, respectively. The adsorption of the RIB molecule on CNT and GNS increases the value of λ_max. The localized orbital locator and electron location function values for the CC bond confirm the stronger interaction between carbon atoms of GNS and RIB. Based on the results, it is suggested that GNS with a lower energy gap (3.03 eV) is a more suitable structure for adsorption of the RIB in comparison with the CNT (3.021).

中文翻译：

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使用密度泛函理论计算研究碳纳米管和石墨烯纳米片表面的利巴韦林药物吸附

在溶剂水中进行密度泛函理论 (DFT) 和时间相关密度泛函理论 (TD-DFT) 计算，以研究病毒唑 (RIB) 在碳纳米管 (CNT) 和石墨烯纳米片表面的吸附。 GNS）。吸附后，CNT 和 GNS 的电子性质发生变化。吸附能显示出在 GNS/RIB (-0.816 eV) 而非 CNT/RIB (0.544 eV) 中的强吸附。CNT 和 GNS 的偶极矩随着 RIB 在 CNT/RIB 和 GNS/RIB 中的吸附从 0.00 到 4.57 和 7.05 Debye 而变化。RIB 分子在 CNT 和 GNS 上的吸附增加了 λ _max的值。C 的定域轨道定位器和电子定位函数值C 键证实了 GNS 和 RIB 的碳原子之间更强的相互作用。根据结果​​，与 CNT (3.021) 相比，具有较低能隙 (3.03 eV) 的 GNS 是更适合吸附 RIB 的结构。