Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study

In the realm of scientific curiosity, the quest to develop groundbreaking biosensor technology and materials that cater to the urgent societal demands in healthcare, environment, food safety, and beyond has reached unprecedented heights. In this study, we delve into the captivating world of cutting-edge research, harnessing the power of density functional theory (DFT) at the B3LYP-GD3(BJ)/def2-SVP level of theory to investigate the adsorption, conductivity, reactivity, and dynamical stability of biomarker volatiles of liver cirrhosis: limonene (LMN), methanol (MTN), and pentanone (PTN) on aluminum nitride nanotube (AlNNT) and its metals doped Indium (In) and Gallium (Ga) designed surfaces. From the evolution in band gap analysis, PTN_Ga@AlNNT was noticed to have obtained least energy gap of 3.035 eV whereas, LMN_Ga@AlNNT system had the highest energy gap of 4.330 eV. The calculated fraction of electronic transfer for the studied systems were observed as thus;-2.48936,-0.798342 and-6.321428571 for LMN_Ga@AlNNT, MTN_Ga@AlNNT and PTN_Ga@AlNNT respectively. The perturbation energy analysis presents an increasing stabilization energy of Aluminum nanotube doped with Gallium (Ga) and indium (In) surface to followed the trend; In@ AINNT > Ga@ AINNT. Results from the Mo-lecular Dynamic simulation suggest that the nanomaterials studied induced conformational changes in all six complexes during the simulation, as evidenced by the changes in energy and temperature. Also, from the UV- Vis analysis, the excited states in all three instances are single-A states, which implies they have spin quantum number S = 0. We hope this research work will contribute to the development efficient biosensor materials.

Automated summary

In this study, density functional theory was used to investigate the adsorption, conductivity, reactivity, and stability of biomarker volatiles on aluminum nitride nanotube and its metals doped surfaces. The results show variations in energy gap, electronic transfer fraction, and stability among different systems. Conformational changes induced by the nanomaterials were observed during simulation. The findings contribute to the development of efficient biosensor materials.