A first-principles study on the adsorption behavior of amphetamine on pristine, P- and Al-doped B12N12 nano-cages

Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study

“…The reported adsorption energy values in Table 1, were calculated via equation 2. As can be seen from the Table, this parameter is considerably negative for all of the configurations, therefore, it can be deduced that the adsorption process of tetryl is experimentally feasible [26][27][28][29][30][31][32][33][34][35][36]. Therefore, this nanostructure can be applied for the removal of this nitroaromatic contaminant from the environmental specimens.…”

“…In recent years, sensors gathered huge attention all over the world, because of their simplicity, high selectivity, acceptable sensitivity, wide linear working range, being economical, applicability in opaque and coloured samples and short analysis time. But, the most important step in the development of a new sensor is to find a chemical recognition element that interacts strongly with the analyte and this interaction should lead to a change in a measurable property in the local environment near the surface of the transducer [17][18][19][20][21][22][23][24][25][26][27]. On the other hand, boron nitride cage (Figure 1 (b)) is a nanostructure with prominent traits such as high thermal stability, low dielectric constant, great thermal conductance, oxidation resistance, specific surface/area ratio and superb structural stability that make it a suitable adsorbent for the removal of various contaminants and an ideal candidate for the detection of various analytes.…”

A theoretical study on the interaction of amphetamine and single-walled carbon nanotubes

“…Fresqui and coworkers studied the interaction of different configuration of a series of amphetamines and enzymes and found that configuration has not any effect on the binding of amphetamine and enzymes [43]. In addition, Bahrami and coworkers theoretically studied adsorption of amphetamine on the external surface of pristine, P-and Al-doped B 12 N 12 nano-cages and found adsorption of molecule changes the conductivity of nano-cages [44]. Moreover, Brause and his coworkers reported conformational analysis of amphetamine using both theoretical and experimental methods and found nine stable conformers [45].…”

Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12-M (M = Li, Na, K)

“…Furthermore, Oku et al successfully synthesized B 12 N 12 nanocage by laser desorption time‐off‐light mass spectrometry . Recently, many scientists have investigated the phenomena of adsorption of various molecules on the surface of pure B 12 N 12 and atom doped B 12 N 12 nanocages . In 2005, Lan et al studied the third‐order NLO response of B 12 N 12 clusters using ab initio time dependent density functional theory combined with sum‐over‐states (SOS//TDDFT) method.…”