A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde

Abstract

<p>It has been previously demonstrated that the electronic properties of pristine BN nanotubes and graphene-like sheets are not sensitive toward presence of H2CO gas. Here, the adsorption of H2CO on the external surface of B12N12 nano-cage is studied using X3LYP and Minnesota density functional calculations. Three different adsorption behaviors were found including physisorption, chemisorption, and chemical functionalization. Gibbs free energy changes at room temperature and 1 atm pressure is in the range of -0.07 to -2.00 eV (X3LYP). The HOMO-LUMO energy gap of the cluster dramatically decreases after the H2CO chemisorption. Thus, B12N12 nanocluster may be used in gas sensor devices for H2CO detection.</p>

B₅N₁₀ Nanocarrier Functionalized with Al, C, Si Atoms: A Drug Delivery Method for Infectious Disease Remedy

“…The nanocarrier would not substantially alter the properties of the drug. Previous studies [41,42] also evaluated electrical conductivity and electronic sensitivity.…”

Boron nitride nanocage as drug delivery systems for chloroquine, as an effective drug for treatment of coronavirus disease: A DFT study

“…These compounds are viewed to be beneficial for use in electronic devices, semiconductors of high heat resistance, and insulator lubricants. From a theoretic perspective, there are also a number of nanocages in this context [22] , [23] , [24] , [25] , [26] , [27] , [28] , [29] , [30] , [31] . In light of its significant volumetric gross and calorific value and combustion products of no toxicity, boron is exploited in explosive mixtures and propellants.…”

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

“…As a consequence, nanomaterials are now often utilized to characterize novel drug delivery (DD) methods [5][6][7][8][9]. 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].…”