Past molecular dynamics (MD) studies of boron nitride nanotubes (BNNTs) have used van der Waals parameters from generic force fields, combined with various values for the partial charges on the boron and nitrogen atoms. This study explores the validity of these parameters by first using quantum chemical packages Car-Parrinello molecular dynamics (CPMD) and Gaussian to compute partial charges fo...

density functional theory (dft) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (qcc) parameters of armchair and zigzagboron nitride nanotubes (bnnts). optimization processes have been performed to relax the original andimpure structures of the investigated bnnts. afterwards, the qcc parameters have been evaluated...

the aim of this research is studying the effects of ge-doped on co adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (bnnts) by using dft theory. for this purpose, eight models of co adsorption on the surfaces of bnnts are considered. at first step, all structures were optimized at b3lyp and 6-31g (d) standard base set and then the electronic structure,...

In this study, the interactions of two effective derivatives methotrexate anticancer drug with Single-wall carbon nanotubes (SWNTs) and Boron nitride (BNNTs) in gas phase were investigated using DFT calculations. Through method, effects different solvents on interaction SWNTs BNNTs within Onsager self-consistent reaction field (SCRF) model, as well temperature stability between compounds variou...

Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a substrate to grow and isolate graphene as well as for its intrinsic UV lasing response. Similar to carbon, one-dimensional boron nitride nanotubes (BNNTs) have been theoretically predicted and...

Boron nitride (BN)-based nanomaterials attract considerable attention due to their unique properties. In this study, we found that sonication treatment of multiwalled boron nitride nanotubes (BNNTs) in primary alcohols had led to chemical peeling of their sidewalls through alcoholysis, thereby producing boron nitride nanoribbons (BNNRs).

Density functional theory (DFT) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (Qcc) parameters of armchair and zigzagboron nitride nanotubes (BNNTs). Optimization processes have been performed to relax the original andimpure structures of the investigated BNNTs. Afterwards, the Qcc parameters have been evaluated...

Boron nitride nanotubes (BNNTs), the structural analogues to carbon (CNTs), attracted considerable attention due their excellent properties. However, synthesis of BNNTs suffers from high-temperature requirement, which increases cost and adds complexity instruments (arc-discharge, plasma-assisted CVD, etc.), preventing further exploration use harmful chemicals (catalytic chemical vapor depositio...

Tunneling field effect transistors (TFETs) have been proposed to overcome the fundamental issues of Si based transistors, such as short channel effect, finite leakage current, and high contact resistance. Unfortunately, most if not all TFETs are operational only at cryogenic temperatures. Here we report that iron (Fe) quantum dots functionalized boron nitride nanotubes (QDs-BNNTs) can be used a...