Ag-Decorated AlN Nanotubes as Promising Breast Cancer Sensing Material: A DFT Study

Journal of Chemistry

卷:2026

Research Article

Anonya Roy Shorna¹  Aoly Ur Rahman²  Bonganur Khan¹  Md Masud Alam¹  Md. Alamgir Kabir¹  Md. Kabir Uddin Sikder¹ 

[1] Department of Nanomaterials and Ceramic Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh, buet.ac.bd

[2] Department of Physics, Jahangirnagar University, Savar, Dhaka, Bangladesh, juniv.edu

关键词: biosensor;    breast cancer;    density functional theory;    early detection;    nanotube;    simulation;   

DOI  :  10.1155/joch/8787800

 received in 2025-12-19, accepted in 2026-06-16,  发布年份 2026

来源: Hindawi Publishing Corporation

【 摘 要 】

Breast cancer is a widely occurring health risk among women across the globe, with a rising incidence largely due to delayed detection. Addressing the problem, this study explores the interactions of Ag-doped aluminum nitride nanotubes (AlNNTs) with acetophenone, a prominent biomarker present in patients’ breath, using DFT calculations in Gaussian 09 to assess the feasibility of Ag-doped AlNNTs as a breast cancer sensory material. The study’s outcome demonstrates that the interaction between AlNNTs and acetophenone increased the adsorption energy by 5.78% for the armchair structure and 16.59% for the chiral structure in the Al-replaced, Ag-doped (Al19N20-Ag) AlNNT than the pristine one. The band gap of chiral Al19N20-Ag nanotube shows the HOMO–LUMO energy gap reduced to 0.596 eV, reconfirming the efficient charge transfer and suggesting the improved high sensing performance. Additionally, the thermodynamic analysis validates the feasibility of the complexes and is consistent with former observations. However, based on quantum theory and reduced density gradient (RDG) analysis, this adsorption mechanism occurs via weak van der Waals forces, indicating the potential reusability of these materials as biosensors. Finally, the findings underscore the unique potential of chiral Al19N20-Ag nanotube as an effective biosensor to interact with acetophenone, owing to its high structural stability, enhanced adsorption energy, lowest adsorbate–adsorbent interatomic distance, and favorable electronic and thermodynamic characteristics.

【 授权许可】

CC BY   
Copyright © 2026 Anonya Roy Shorna et al. Journal of Chemistry published by John Wiley & Sons Ltd. 2026

【 图 表 】

Figure 7

Figure 4

Figure 1

Figure 2

Figure 3

FIGURE 14

Figure 25

Figure 23

Figure 1

FIGURE 8

Figure 7