adsorption of cyanogen molecule on the surface of pristine and sc-doped b12n12 nanocage is scrutinized using at dft calculations to investigating its potential as chemical nanosensors. the results show that cyanogen is weakly adsorbed on the pristine b12n12 and consequently its electrical properties are changed insignificantly. in order to improve the properties of the nanocage sensor, sc dopin...

The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby reducing Eg of the cage from 6.84 to 2.45 eV. Ti...

the interaction of a nitrosyl hydride (hno) molecule with b12n12 nanocage was explored by means of density functional calculations. it was found that hno prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 ev. this adsorption process significantly shifts the homo-lumo gap (eg) of the cage to lower energies, thereby reducing eg of the cage from 6.84 to 2.45 ev. ti...

The adsorption of penicillamine (PCA) on pure B12N12 and B12CaN12 nanocages in aqueous chloroform solvents has been evaluated using density functional theory (DFT) calculations. interaction PCA is chemisorption through its four nucleophilic sites: amine, carbonyl, hydroxyl thiol. most stable configuration was achieved when zwitterionic adsorbs via carbonyl group water with value ?1.723 eV, cont...

A novel nanocage structure derived from carboxymethyl-cyclodextrins (CMCDs) intercalated in layered double hydroxides (LDHs), whose gates can be controlled by the process of swelling/drying the CMCD-LDH, has been prepared. Furthermore, the extent of opening of this nanocage structure can be controlled by swelling in different solvents. Dodecylbenzene (DDB) as the guest molecule has been incorpo...

A novel coordination nanocage was obtained with in situ-generated tetrazole ligands from the cobalt-thiacalix[4]arene system. Four in situ-generated 1,3-bis(2H-tetrazol-5-yl)benzene ligands bolster eight Co4-calix shuttle-cock-like secondary building units (SBUs) into a hollow tetragonal prism with a high surface area. The unprecedented {Co32} nanocage presents the highest nuclearity example.

in this study, b12n12 nano ring has been selected because it consist of four 6-side rings and polar bonds b-n which in comparison with non-polar bonds c-c, is more suitable for the study of the absorption of other compounds. so reactivity and stability of benzene alone and in the presence b12n12 nano ring field checked. to determine the non-bonded interaction energies between benzene and b12n12...

We have demonstrated significant evidence of a solvent-dependent synthesis of hierarchical Cu7S4 polycrystalline nanocage assemblies with controllable aggregation-based building blocks by a sacrificial Cu2O template approach. The formation of a hierarchical Cu7S4 polycrystalline nanocage is essentially determined by a Kirkendall effect, which is attributed to the tailored-aggregation behaviour ...

An unprecedented octahedral {Cd(30)} nanocage supported by twelve pendant-armed tetraacetate macrocyclic ligands was synthesized through the reaction of macrocyclic tetraethyl ester and Cd(OAc)(2)·2H(2)O in a 1 : 2 stoichiometry, where the surface photovoltage and photoluminescent properties have been studied for the nanocage.