Tuning the field emission and electronic properties of silicon nanocones by Al and P doping: DFT studies

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

“…The Φ gives us insights on the reactivity and sensitivity of Al 12 N 12 in effectively sensing the studied FLU drug. The fermi energy level is described as the mid-point of the energy gap meanwhile, in the case of extrinsic semiconductors, the position of the Fermi level depends on the type of dopants and temperature [ 79 ] . It can be observed from the table that the HOMO, LUMO and Δ E values of the metal doped Al12N12 cage changed substantially on the introduction of flutamide with %Δ E value of −667.79 %, −36.43 % and −34.58 % for FLU@Cu–Al 12 N 12 , FLU@Ni–Al 12 N 12 and FLU@Zn–Al 12 N 12 respectively.…”

Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study

“…DD materials include zero-dimensional nanoclusters (NCs), onedimensional nanotubes, and two-dimensional nanosheets [10][11][12][13][14][15][16][17][18][19][20]. Theoretical investigations have been undertaken on fullerene-like (AB) 12 (A = Mg, Al, B… and B = N, P, O…) NCs as more stable cages than other types of (AB) x structures such as nanosheets and nanotubes [21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40].…”