Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs

Abstract

The reliability of ONIOM approach have been examined in calculations of adsorption energies, transition structures, change of HOMO-LUMO energy gaps and equilibrium geometries of the interaction between NH(3) and N-enriched (A) or B-enriched (B) open ended boron nitride nanotubes. To these ends, four models of the A or B, with different inner and outer layers have been studied. In addition, various low-levels including, AM1, PM3, MNDO and UFF have been examined, applying B3LYP/6-31 G* in all high-levels. It was shown, that in the case of A, (choosing two atom layers of the tube open-end as inner layer) the results of ONIOM approach are in best agreement with those of the pure density functional theory (DFT) calculations, while their results significantly differ from those of DFT in the case of B in same conditions. All above and population analysis demonstrate that the ONIOM may be a reliable scheme in the study of weak interactions while it is a controversial approach and should be applied cautiously in the case of strong interactions. We also probed the effect of tube length and diameter on the consistency between ONIOM and DFT results, showing that this consistency is independent of the mentioned parameters.

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

“…A negative or positive value of E dis is referred to as an exothermic or endothermic process. The B3LYP/6-31G* is the commonly used level of theory in investigations of nanotube systems [23][24][25][26][27][28]. However, we improved it by adding the polarization pfunction to basis sets of hydrogen atoms (the second star) to get a high-quality description of H 2 dissociation process.…”

The Cl Functionalized Aluminum Nitride (AlN) and Aluminum Phosphide (AlP) Nanocone Sheets as Hydrogen Selenide (H2Se) Sensor: a Density Functional Investigation

“…In previous studies, widely in chemical processes the various nanostructures because of their sensitivity and activity have been used and results have been shown that functionalization of na-nostructure can improvement the capability of nanostructures to detect toxic gases. [13][14][15][16][17] In previous papers the adsorption of various gases such as SO 2 , H 2 S, CO 2 and CO on surfaces of nanostructures have been investigated. [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] Zaboli and et al 35 the adsorptions of the H 2 S, H 2 Se and SO 2 molecules on the surface of fullerene by the density functional theory investigated.…”

Computational investigation of the dissociative adsorption of dichloroacetylene (C2Cl2) on N functionalized carbon and carbon germanium (CGe) nanocone sheets in the gas phase and dimethyl sulfoxide

“…In addition to C-NCS, there are other nanocone sheets which are found experimentally such as carbon germanium nanocone sheets (CGe-NCS). [11][12][13][14][15][16][17][18][19] In the current study, the interactions of C 2 Cl 2 gas with C-NCS and CGe-NCS with disclination angles of 240° exploring its potential application as C 2 Cl 2 gas sensor will be theoretically investigated. The N functionalization of nanostructures is very important and it can effectively change the electronic structures of nanostructures.…”