Plausibility of V-doped aluminium nitride nanotubes for breast cancer detection: A DFT investigation

Abstract

Breast cancer, a fatal disease among women, needs early detection to mitigate its devastating impact. Aiming to this challenge, this research explores the adsorption behavior of two volatile organic compounds (VOCs), 2-propanol and 3,3-dimethylpentane, known as biomarkers of breast cancer, on pure and transition metal (Vanadium (V)) doped Al₁₀N₁₀ (Aluminum nitrate) nanotubes utilizing the quantum mechanical approach density functional theory (DFT) along with 631-G basis set and the B3LYP-D3 hybrid functional for the non-covalent interactions between the absorbed and absorbent species in the Gaussian 09 software package. The obtain results indicate that Al replaced V-doped nanotube, which is Al₉N₁₀-V nanotube, exhibits notably higher adsorption energy for both biomarkers by 8 % for 2-propanol and 11.5 % for 3, 3-dimethylpentane compared to the pristine Al₁₀N₁₀, as well as a better sensitivity than other doped Al_1oN₉-V nanotubes. Additionally, a lower adsorbing distance for both biomarkers (1.908 Å and 2.069 Å, respectively) compared to the pristine and other doped systems suggests more efficient adsorption with Al₉N₁₀-V. The analyses of other structural and electrical properties also support this assertion and indicate that Al₉N₁₀-V demonstrates higher stability than Al₁₀N₁₀ and Al_1oN₉-V nanotubes. This reveals that Al₉N₁₀-V could be a reliable candidate for biosensor material for the early diagnosis of breast cancer.