相关论文: Size dependent phase diagrams of Nickel-Carbon nan…
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…
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical…
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…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
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…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…
Carbon nanotubes tend to collapse when their diameters exceed a certain threshold, or when a sufficiently large external pressure is applied on their walls. Their radial stability of tubes has been studied in each of these cases, however a…
Single-walled carbon nanotubes exist in a variety of different geometries, so-called chiralities, that define their electronic properties. Chiral selectivity has been reported in catalytic chemical vapor deposition synthesis experiments,…
The cutting of single-walled carbon nanotubes by an 80 keV electron beam catalyzed by nickel clusters is imaged in situ using aberration-corrected high-resolution transmission electron microscopy. Extensive molecular dynamics simulations…
Metal catalysts supporting the growth of Single Wall Carbon Nanotubes display different carbon solubilities and chemical reactivities. In order to specifically assess the role of carbon solubility, we take advantage of the physical…
The superior electronic, optical and magnetic properties of carbyne have been called for optoelectronic and magnetoelectronic applications. However, manufacturing a monoatomic chain of more than 6000 carbon atoms presents a huge technical…
Controlling the chirality and yield of carbon nanotubes is essential for their diverse applications from macroscopic composites to nanoelectronics. Floating-catalyst chemical vapor deposition is widely employed as a scalable synthesis…
Chemical vapor deposition synthesis of single-walled carbon nanotubes experiments, using Fe catalyst, and alternating methane and carbon monoxide as carbon feedstocks, lead to the reversible formation of junctions between tubes of different…
The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We…
Growth of carbon nanotubes (CNTs) was performed by atmospheric pressure chemical vapour deposition (APCVD) of propane on Si(111) with a pre-treated Ni overlayer acting as a catalyst. Prior to the growth of CNTs, a thin film of Ni was…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…
We used microcontact printing to pattern a silicon surface with an iron-containing catalytic solution. Multi-wall carbon nanotubes were subsequently grown on the patterned areas by chemical vapor deposition at temperatures between 650 and…
The inter-shell spacing of multi-walled carbon nanotubes was determined by analyzing the high resolution transmission electron microscopy images of these nanotubes. For the nanotubes that were studied, the inter-shell spacing…