The electronic and structural responses of B 12 N 12 nanocage toward the adsorption of some nonpolar X 2 molecules: X = (Li, Be, B, N, O, F, Cl, Br, I): A DFT approach

Adsorption of gases on B12N12 and Al12N12 nanocages

“…40 The adsorption of N 2 and F 2 showed negligible changes on the electronic and structural properties of the B 12 N 12 nanocage. 41 Higher values of adsorption energy were obtained for CH 3 F than for CH 3 Cl on the B 12 N 12 nanocage. 42 NH 3 molecule was adsorbed on the B 12 N 12 nanocage with considerable adsorption energy, while the PH 3 and AsH 3 molecules were relatively weakly adsorbed.…”

“…1 Comparison of our results for adsorption energies with literature values. [38][39][40][41][42][43][44][45][46][47][48][49][50][51] performed at the M062X/6-311G(d,p) level. The MESP, V(r), is expressed as [56][57][58] V r…”

“…37 The gas-adsorption on fullerene-like B 12 N 12 and Al 12 N 12 nanocages has attracted a lot of interest in recent years. 27,[38][39][40][41][42][43][44][45][46][47][48][49][50][51] The synthesis of the fullerene-like B 12 N 12 nanocage clusters has been reported. 52 There have been reports of the synthesis of AlN nanotube and nanocone.…”

Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes

“…It has reported that the B 12 N 12 fullerene is the most stable nanostructure 25 . The interaction of various compounds such as nonpolar X 2 compounds (XLi, Be, B, N, O, F, Cl, Br, I), 26 hydrogen halides, 27 pyrimidine nucleotide, 28 H 2 S gas, 29 aspirin, 30 and methanol 31 with the B 12 N 12 fullerenes have investigated. Recently, we have studied the interaction of alprazolam, 32 solariamfetol, 33 sulfanilamide, 34 and Zolinza 35 drugs with the fullerenes using density functional theory (DFT) calculations.…”

Pristine and alkali and alkaline earth metals encapsulated B36N36 nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug

“…Spherical boron-nitride nanoclusters (BNNCs) were first synthesized in 1994, [25,26] and they have attracted many theoretical and experimental studies alike. [27][28][29][30][31][32][33][34][35] Oku et al [26] reported that BN nanoclusters could efficiently be synthesized using an arc melting method. The existence of B 36 N 36 and the singly doped Y@B 36 N 36 derivatives was reported through high-resolution electron microscopy, mass spectrometry and characterized by molecular mechanics and MO calculations.…”