相关论文: Computational study of boron nitride nanotube synt…

We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species only, without transition metals. We find that BNNTs are often attached to pure boron nanoparticles, suggesting that root-growth is a…

A high-yield production of high-quality boron-nitride nanotubes (BNNTs) was reported recently in several publications. A boron-rich material is evaporated by a laser or plasma in a nitrogen-rich atmosphere to supply precursor gaseous…

Large, high-quality layers of hexagonal boron nitride (hBN) are a prerequisite for further advancement in scientific investigation and technological utilization of this exceptional 2D material. Here we address this demand by investigating…

Photocatalytic nitrogen reduction is the promising way for ammonia production, the question now is that the search of highly active and low active catalysts. Based on the first-principles calculation, single boron atom is anchored on the…

In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems,…

Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…

We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…

Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon…

During the catalytic synthesis of graphene, nanotubes, fibers, and other nanostructures, many intriguing phenomena occur, such as phase separation, precipitation, and analogs of capillary action. We demonstrate that catalytic nanoparticles…

The catalytic activity of metal nanoparticles toward nucleation of single-walled carbon nanotubes (SWCNTs) is fundamental to achieving structure-controlled growth using catalytic chemical vapor deposition (CVD). Despite the success of…

Three different catalysts (Fe, Ni, Co nitrates dissolved in ethanol) were patterned on a SiO2/Si substrate and multi-wall carbon nanotubes were grown by catalytic decomposition of acetylene. We compare the growth of the carbon…

Synthesis and research of the properties of boron nitride powders and BN powders with additives produced under effect of concentrated light in a flow of nitrogen in a xenon high-flux optical furnace are presented. A scanning and…

The molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of single-walled carbon nanotubes (SWNTs). The temperature for…

Recent direct measurements of the growth kinetics of individual carbon nanotubes revealed abrupt changes in the growth rate of nanotubes maintaining the same crystal structure. These stochastic switches call into question the possibility of…

There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…

Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…

We performed integrated modelling of the chemical pathways of formation for boron nitride nanotube (BNNT) precursors during high-temperature synthesis in a B/N2 mixture. Modelling includes quantum chemistry, quantum-classical molecular…

The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by…

Fuel cells offer an alternative to burning fossil fuels, but use platinum as a catalyst which is expensive and scarce. Cheap, alternative catalysts could enable fuel cells to become serious contenders in the green energy sector. One…

In order to accommodate an increasing demand for carbon nanotubes (CNTs) with desirable characteristics one has to understand the origin of helicity of their structures. Here, through in situ microscopy we demonstrate that the nucleation of…