نتایج جستجو برای: boron nitride nanotube
تعداد نتایج: 44831 فیلتر نتایج به سال:
The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Németh and M. Challacombe, J. Chem. Phys. 121, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexa...
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,...
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...
In this article, the bending and free vibration analysis of functionally graded (FG) nanocomposites Timoshenko beam model reinforced by single-walled boron nitride nanotube (SWBNNT) using micro-mechanical approach embedded in an elastic medium is studied. The modified coupled stress (MCST) and nonlocal elasticity theories are developed to take into account the size-dependent effect. The mechani...
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16.37kcal/mol. But when nanotube have been doped with Si and Al atom...
An effective solid-state reaction method is reported for synthesizing boron nitride nanotubes (BNNTs) in large scale and with high purity by annealing amorphous boron powder and ferric chloride (FeCl3) catalyst in ammonia atmosphere at elevated temperatures. FeCl3 that has rarely been utilized before is introduced not only as a catalyst but also as an efficient transforming agent which converts...
The insulator characteristic of hexagonal boron nitride limits its applications in microelectronics. In this paper, the fluorinated hexagonal boron nitride nanosheets were prepared by doping fluorine into the boron nitride nanosheets exfoliated from the bulk boron nitride in isopropanol via a facile chemical solution method with fluoboric acid; interestingly, these boron nitride nanosheets demo...
Boron nitride (BN) is considered to be a promising substrate for graphene-based devices in part because its large band gap can serve to insulate graphene in layered heterostructures. At mid-infrared frequencies, graphene supports surface plasmon polaritons (SPPs), whereas hexagonal-BN (h-BN) is found to support surface phonon polaritons (SPhPs). We report on the observation of infrared polarito...
Scientists have predicted that carbon’s immediate neighbors on the periodic chart, boron and nitrogen, may also form perfect nanotubes, since the advent of carbon nanotubes (CNTs) in 1991. First proposed then synthesized by researchers at UC Berkeley in the mid 1990’s, the boron nitride nanotube (BNNT) has proven very difficult to make until now. Herein we provide an update on a catalyst-free m...
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