to determine the non-bonded interaction energies between naphthalene and b12n12 nano ring in different orientations and distances, geometry of molecules with b3lyp method and 6-31g* basis set optimized. also reactivity and stability of naphthalene alone and in the presence b12n12 nano ring checked. then calculated the nbo, nmr, freq, nics and muliken charge of naphthalene atoms alone and in the...

To determine the non-bonded interaction energies between Naphthalene and B12N12 Nano ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g* basis set optimized. Also reactivity and stability of Naphthalene alone and in the presence B12N12 Nano ring checked. Then calculated the NBO, NMR, FREQ, NICS and muliken charge of Naphthalene atoms alone and in the...

To determine the non-bonded interaction energies between Naphthalene and B12N12 Nano ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g* basis set optimized. Also reactivity and stability of Naphthalene alone and in the presence B12N12 Nano ring checked. Then calculated the NBO, NMR, FREQ, NICS and muliken charge of Naphthalene atoms alone and in the...

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...

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...

to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...

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...

ABSTRACT The main objective of this work is to investigate the adsorption of Pyrrole 2-carboxylic acid (PCA) from O, N and C sites on the surface of pristine and Ni doped B12N12 nano cage by using density functional theory (DFT). The results of adsorption energy indicate that the adsorption of PCA on the surface of B12N12 and NiB11N12 is exoth...

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...