Aluminum-derived nanotubes for lung cancer detection: a DFT inquisition

Lung cancer is one of the most pernicious health concerns and leading cause of mortality which is attributed to about two million deaths and four million new cases reported annually all over the world. So, a facile, quick, and non-invasive method of early detection of lung cancer is very crucial. Owing to the success of gas-sensing technology, this work proposed a novel work of developing sensors to diagnose lung cancer by analyzing the adsorption mechanism of three common volatile organic compound biomarkers- acetaldehyde, aniline, and isoprene on two Aluminum-derived nanotubes- Aluminum nitride (AlN) and Aluminum phosphide (AlP) via quantum mechanical approach DFT method. The adsorption energy confirms all the biomarkers will successfully adsorb on the AlNNT and AlPNT with an exothermic chemical reaction as well as AlNNT exhibits 26.30 ~ 29.66% more adsorption intensity than AlPNT for the corresponding biomarker. The absence of imaginary frequency in the IR spectrum for pristine and complex nanotubes confirms that the geometries belong to true energy minima and tend to form naturally. Also, the analyses of different electrical and thermodynamical properties strongly support the favor of AlNNT as sensory material. Based on the light of all factors, AlNNT could be a potential candidate for developing biosensors to diagnose lung cancer in its early stages.