quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes

Quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

Quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption.

Quantum chemistry calculations were performed to investigate the effect of the surface curvature of a Boron Nitride (BN) nanotube/nanosheet on gas adsorption. Curved boron nitride layers with different curvatures interacting with a number of different gases including noble gases, oxygen, and water on both their convex and concave sides of the surface were studied using density functional theory...

Theoretical investigation of methane adsorption onto boron nitride and carbon nanotubes.

Methane adsorption onto single-wall boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) was studied using the density functional theory within the generalized gradient approximation. The structural optimization of several bonding configurations for a CH4 molecule approaching the outer surface of the (8,0) BNNT and (8,0) CNT shows that the CH4 molecule is preferentially adsorbed onto the...

Pilot in vivo toxicological investigation of boron nitride nanotubes

Boron nitride nanotubes (BNNTs) have attracted huge attention in many different research fields thanks to their outstanding chemical and physical properties. During recent years, our group has pioneered the use of BNNTs for biomedical applications, first of all assessing their in vitro cytocompatibility on many different cell lines. At this point, in vivo investigations are necessary before pro...

Applicability of carbon and boron nitride nanotubes as biosensors: Effect of biomolecular adsorption on the transport properties of carbon and boron nitride nanotubes