Feasibility of Group VB Transition Metals Doped Gallium Nitride Nanotubes for Breast Cancer Detection: A DFT Investigation

ABSTRACT Breast cancer, a leading cause of death among women globally, remains a significant health concern. Considering the seriousness of this problem, this work computationally investigates, using the Gaussian 09 software platform, the feasibility of group VB transition metals‐ V, Nb, and Ta doping on two geometries of gallium nitride (Ga 30 N 30 ) nanotubes for detecting Heptanal (C 7 H 14 O), a prominent biomarker of breast cancer. The study reveals that, among all the studied nanotubes, Ga 29 N 30 ‐V exhibits the highest adsorption energy and the shortest adsorption distance, indicating superior detection capabilities for C 7 H 14 O, and the physisorption indicates the reusability of these materials as chemical sensors. Moreover, the absence of imaginary frequencies in the IR spectra of all complexes confirms that the optimized geometries correspond to true energy minima, suggesting natural formation in true energy minima. The electronic properties analysis, including Mulliken charge, dipole moment (DM), HOMO‐LUMO energy gap, and density of states (DOS) spectra, exhibits that TMs‐doped nanotubes show enhanced sensitivity towards C 7 H 14 O compared to pristine nanotubes. In addition, thermodynamic properties analysis confirms the formation of a stable, exothermic process while C 7 H 14 O adsorbs on TMs‐doped nanotubes, but Ga 29 N 30 ‐Nb, Ga 30 N 29 ‐Nb, and Ga 30 N 29 ‐Ta complexes exhibit reduced orderliness compared to the pristine nanotube. Considering all the factors, armchair (3, 3) Ga 29 N 30 ‐V and chiral (5, 3) Ga 30 N 29 ‐Nb nanotubes emerge as the most promising candidates for C 7 H 14 O detection due to their excellent adsorption energy, favorable electronic properties, and thermodynamic stability of the studied complexes.