Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

“…Sensor mechanism is crucial to understanding the sensitivity, reactivity and adsorbing strength of the Al 12 N 12 cage on sensing the FLU drug [ 73 ] . The performance of the studied cage in carrying the drug into bio cells depend largely on two parameters namely the energy gap (Δ E ) and work function (Φ) [ 74 ] .…”

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies

“…Due to their high surface-to-volume ratio, their superior electronic sensitiveness, and other advantageous properties, the use of gas sensors based on nanostructures has been increasing in popularity. [17][18][19][20][21][22][23] There has been numerous studies conducted utilizing density functional theory to explore the potential of ClCN nanosensors. Unfortunately, in some of these studies, it was found that the pristine nanostructures were not sensitive to a variety of chemicals, so it is of utmost importance to research ways to modify the structures of the nanosensors in order to enhance their sensitivity to various substances.…”

Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

“…BelBruno designed the structures of Al n N n (n = 2–4) clusters using density functional theory and compared them with the carbon and boron nitride clusters [18]. Furthermore, some scholars have studied the hydrogen storage and gas detecting properties of AlN clusters [19,20]. However, there are few reports on the electronic structures’ evolution and growth of AlN clusters employing the hybrid functionals, although the growth of aluminum nitride has been reported in experiments concerning the preparation of AlN thin films, blocks or single crystals [21,22,23,24].…”