A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage
The interaction between ammonia gas (NH 3) and boron nitride nano-cage (B 12 N 12) have
been investigated under the effect of the surrounding media as well as the presence of …
been investigated under the effect of the surrounding media as well as the presence of …
A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters
Density functional theory (DFT) is used for investigating the electronic structure and optical
properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different …
properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different …
Mesoporous carbon-doped boron nitrides for cathodic and anodic hydrogen peroxide electrosynthesis
T Yang, Z Liu, J Chu, X Peng, A Kong - Carbon, 2024 - Elsevier
Mesoporous carbon-doped hexagonal boron nitrides (C-doped BN) with high surface area
were prepared by annealing organic resin polymer/silica in NaBH 4 and NaNH 2 inorganic …
were prepared by annealing organic resin polymer/silica in NaBH 4 and NaNH 2 inorganic …
Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations
The density functional theory (DFT) at B3LYP/6− 31 g (d) level of calculations is utilized to
examine the effect of doping and co-doping as well as CH 2 O adsorption on the structural …
examine the effect of doping and co-doping as well as CH 2 O adsorption on the structural …
Effect of point defects and low-density carbon-doped on mechanical properties of BNNTs: A molecular dynamics study
By the employment of molecular dynamic simulations (MD), we investigated the mechanical
properties of defective single-walled Boron nitride nanotubes (SWBNNTs) with zigzag and …
properties of defective single-walled Boron nitride nanotubes (SWBNNTs) with zigzag and …
Enhancing the piezoelectric properties of boron nitride nanotubes through defect engineering
SI Kundalwal, V Choyal - Physica E: Low-dimensional Systems and …, 2021 - Elsevier
In this work, the piezoelectric coefficients of boron nitride nanotubes (BNNTs) containing
vacancies were predicted using molecular dynamics simulations (MDS) with a Tersoff …
vacancies were predicted using molecular dynamics simulations (MDS) with a Tersoff …
M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study
DFT and TD-DFT studies of B3LYP/6–31 g (d, p) with the D2 version of Grimme's dispersion
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …
The impact of an external electric field on methanol adsorption on XB11N12 (X= B, Co, Ni) nano-cages: A DFT and TD-DFT study
Abstract DFT-D3 and TD-DFT calculations at B3LYP/6–311+ g (d) level of theory are
employed to study the influence of the TM (Co and Ni) doping, the adsorption of CH 3 OH …
employed to study the influence of the TM (Co and Ni) doping, the adsorption of CH 3 OH …
Enhancement of piezoelectric and flexoelectric response of boron nitride sheet superlattices via interface and defect engineering
In this work, the piezoelectric, flexoelectric and elastic coefficients of boron nitride sheet/s
(BNS) with graphene stripes were determined via molecular dynamics simulations (MDS) …
(BNS) with graphene stripes were determined via molecular dynamics simulations (MDS) …
Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
This work introduces DFT-D3 calculations to investigate the adsorption properties of The CH
2 O molecule on the Be 12 O 12 nano-cage. The DFT-D3 calculations are performed using …
2 O molecule on the Be 12 O 12 nano-cage. The DFT-D3 calculations are performed using …