We present a new reactive force field ReaxFF(HBN) derived to accurately model large molecular and condensed phase systems of H, B, and N atoms. ReaxFF(HBN) has been tested against quantum calculation data for B-H, B-B, and B-N bond dissociations and for H-B-H, B-N-B, and N-B-N bond angle strain energies of various molecular clusters. The accuracy of the developed ReaxFF(HBN) for B-N-H systems i...

Adsorption of hydrogen molecules on platinum-doped single-walled zigzag (8,0) boron nitride (BN) nanotube is investigated using the density-functional theory. The Pt atom tends to occupy the axial bridge site of the BN tube with the highest binding energy of -0.91 eV. Upon Pt doping, several occupied and unoccupied impurity states are induced, which reduces the band gap of the pristine BN nanot...

Here we present a hybrid approach to functionalize multi-walled carbon nanotubes in aqueous solution, exploring a non-covalent binding strategy. We focus on formation of hybrid complexes consisting of carbon nanotubes decorated by single stranded DNA, non-covalently attached using surfactants as intermediate layers. Unlike single walled carbon nanotubes, revealing easy side wall wrapping of DNA...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

The size-dependent bending modulus of nanotubes, which was widely observed in most existing three-point bending experiments [e.g., J. Phys. Chem. B 117, 4618-4625 (2013)], has been tacitly assumed to originate from the shear effect. In this paper, taking boron nitride nanotubes as an example, we directly measured the shear effect by molecular dynamics (MD) simulations and found that the shear e...

Here we present a hybrid approach to functionalize multi-walled carbon nanotubes in aqueous solution, exploring a non-covalent binding strategy. We focus on formation of hybrid complexes consisting of carbon nanotubes decorated by single stranded DNA, non-covalently attached using surfactants as intermediate layers. Unlike single walled carbon nanotubes, revealing easy side wall wrapping of DNA...

We have investigated iodine intercalated carbon nanostructures by extended X-ray absorption fine structure (EXAFS) and Raman spectroscopies. We discuss here the charge transfer and the iodine–carbon interaction as a function of the carbon nanostructures (graphite, multiwalled, double-walled and single walled nanotubes). The results show that iodine is weakly adsorbed on the surface of all multi...

We report the fabrication of and investigations into the dielectric and thermal properties of epoxy/boron nitride nanotube (BNNT) composites. It was found that BNNT fillers can effectively adjust the dielectric constant of epoxy. Moreover, the thermal conductivity of epoxy was improved by up to 69 % with 5 wt % BNNTs. Our studies indicate that BNNTs are promising nanofillers for polymers, to ob...