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

Saedi, Leila; Maskanati, Maryam; Modheji, Majede; Soleymanabadi, Hamed

doi:10.1016/j.jmgm.2018.03.002

Cited by 32 publications

(1 citation statement)

References 39 publications

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“…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].…”

Section: Introductionmentioning

confidence: 99%

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

Yao

Feng

2022

J Mol Model

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This paper is a summary of research that looks at the potential of fullerene-like (MO) 12 nanoclusters (NCs) in drug-carrying systems using density functional theory. Favipiravir/Zn 12 O 12 (− 34.80 kcal/mol), Favipiravir/Mg 12 O 12 (− 34.98 kcal/mol), and Favipiravir/Be 12 O 12 (− 30.22 kcal/mol) were rated in order of drug adsorption degrees. As a result, Favipiravir attachment to (MgO) 12 and (ZnO) 12 might be simple, increasing Favipiravir loading efficiency. In addition, the quantum theory of atoms in molecules (QTAIM) assessment was utilized to look at the interactions between molecules. The FMO, ESP, NBO, and E ads reactivity patterns were shown to be in excellent agreement with the QTAIM data. The electrostatic properties of the system with the biggest positive charge on the M atom and the largest E ads were shown to be the best. This system was shown to be the best attraction site for nucleophilic agents. The findings show that (MgO) 12 and (ZnO) 12 have great carrier potential and may be used in medication delivery.

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