Plausibility of V-doped aluminium nitride nanotubes for breast cancer detection: A DFT investigation
Aoly Ur Rahman, Eshrat Ashraf Ema, Mst. Tania Khatun, Mimi Saha Katha, Md. Mahbubur Rahman Bhuiyan, Md. Kabir Uddin Sikder
Abstract
Breast cancer, a fatal disease among women, needs early detection to mitigate its devastating impact. 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 Al 10 N 10 (Aluminum nitrate) nanotubes. A quantum mechanical approach, utilizing Density Functional Theory (DFT) and the Gaussian 09 software package, along with the 631-G basis set and the B3LYP-D3 hybrid functional, has been employed to investigate non-covalent interactions between the absorbed and absorbent species. Results indicate that Al 9 N 10 -V nanotubes exhibit notably higher adsorption energy for both biomarkers by 8% for 2-propanol and 11.5% for 3, 3-dimethylpentane compared to Al 10 N 10 and Al 1o N 9 -V nanotubes. Additionally, a lower adsorbing distance for both biomarkers (1.908 Å and 2.069 Å, respectively) suggests more efficient adsorption with Al 9 N 10 -V. Analyses of structural and electrical properties also support this assertion and indicate that Al 9 N 10 -V demonstrates higher stability than Al 10 N 10 and Al 1o N 9 -V nanotubes. This reveals that Al 9 N 10 -V could be a reliable candidate for biosensor material for the early diagnosis of breast cancer.