In this research, the use of Ni-doped (8,0) boron nitride nanotube (Ni-BNNT) as both a sensor and an adsorbent for 5-Fluorouracil (5-FU) molecule was investigated by Density Functional Theory (DFT) method. The B3LYP method with 6-31G(d,p) basis set have been utilized. Six different adsorption configurations have been studied theoretically. After 5-FU adsorption on Ni-BNNT, the adsorption energy values were calculated as negative values in all configurations. Adsorption energy (ΔE) value and adsorption enthalpy (ΔH) value reached −0.75 eV and −0.78 eV values, respectively. Moreover, Gibbs free energy changes were computed to be negative values in all configurations and thus it was determined that the process could occur spontaneously. Charge transfer occurred between all configurations of Ni-BNNT and the 5-FU molecule. The HOMO-LUMO gap decreased in the Ni_N-BNNT (Ni-doped instead of N) structure, while it increased in the Ni_B-BNNT (Ni-doped instead of B) structure. The Ni-BNNT structure assistances from a recovery time as a sensor for 5-FU drug molecule. Moreover, the workfunction change occurred somewhat in all configurations, but it was calculated that there was more change (16.22%) in the Ni_N–_O1-BNNT configuration. In addition, solvent (water) effect was also examined. Consequently, Ni-doped (8,0) BNNT structure can be used as both a sensor and an adsorbent for 5-FU molecule at room temperature.

在这项研究中，通过密度泛函理论 (DFT) 方法研究了使用 Ni 掺杂的 (8,0) 氮化硼纳米管 (Ni-BNNT) 作为传感器和 5-氟尿嘧啶 (5-FU) 分子的吸附剂. 已经使用了具有 6-31G(d,p) 基组的 B3LYP 方法。理论上已经研究了六种不同的吸附配置。在 Ni-BNNT 上 5-FU 吸附后，所有配置中的吸附能值计算为负值。吸附能(ΔE)值和吸附焓(ΔH)值分别达到-0.75 eV和-0.78 eV值。此外，计算出的吉布斯自由能变化在所有配置中都是负值，因此确定该过程可以自发发生。电荷转移发生在 Ni-BNNT 和 5-FU 分子的所有构型之间。_N -BNNT（Ni-掺杂代替N）结构，而在Ni _B -BNNT（Ni-掺杂代替B）结构中增加。Ni-BNNT 结构有助于恢复时间作为 5-FU 药物分子的传感器。此外，在所有配置中功函数都发生了一些变化，但计算出 Ni _N – _O1 -BNNT 配置的变化更大（16.22%）。此外，还检查了溶剂（水）效应。因此，Ni 掺杂的 (8,0) BNNT 结构在室温下可用作 5-FU 分子的传感器和吸附剂。