Molecular Dynamics Study of the Catalyst Particle Size Dependence on Carbon Nanotube Growth

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 nanotube nucleation (800-1100 K), which occurs on the surface of the cluster, is similar to that used in catalyst chemical vapor deposition experiments, and the growth mechanism, which is described within the vapor-liquid-solid model, is the same for all cluster sizes studied here (iron clusters containing between 10 and 200 atoms were simulated). Large catalyst particles, that contain at least 20 iron atoms, nucleate SWNTs and have a far better tubular structure than SWNTs nucleated from smaller clusters. In addition, the SWNTs that grow from the larger clusters have diameters that are similar to the cluster diameter, whereas the smaller clusters, which have diameters less than 0.5 nm, nucleate nanotubes that are approximately 0.6-0.7 nm in diameter. This is in agreement with the experimental observations that SWNT diameters are similar to the catalyst particle diameter, and that the narrowest free-standing SWNT is 0.6-0.7 nm

Carbon nanotubes adhesion and nanomechanical behavior from peeling force spectroscopy

Applications based on Single Walled Carbon Nanotube (SWNT) are good example of the great need to continuously develop metrology methods in the field of nanotechnology. Contact and interface properties are key parameters that determine the efficiency of SWNT functionalized nanomaterials and nanodevices. In this work we have taken advantage of a good control of the SWNT growth processes at an atomic force microscope (AFM) tip apex and the use of a low noise (1E-13 m/rtHz) AFM to investigate the mechanical behavior of a SWNT touching a surface. By simultaneously recording static and dynamic properties of SWNT, we show that the contact corresponds to a peeling geometry, and extract quantities such as adhesion energy per unit length, curvature and bending rigidity of the nanotube. A complete picture of the local shape of the SWNT and its mechanical behavior is provided

Molecular Dynamics Study of Bamboo-like Carbon Nanotube Nucleation

MD simulations based on an empirical potential energy surface were used to study the nucleation of bamboo-like carbon nanotubes (BCNTs). The simulations reveal that inner walls of the bamboo structure start to nucleate at the junction between the outer nanotube wall and the catalyst particle. In agreement with experimental results, the simulations show that BCNTs nucleate at higher dissolved carbon concentrations (i.e., feedstock pressures) than those where non-bamboolike carbon nanotubes are nucleated

Nature of the constant factor in the relation between radial breathing mode frequency and tube diameter for single-wall carbon nanotubes

Resonance Raman scattering is used to determine the radial breathing mode (RBM) frequency (ωRBM) dependence on tube diameter (dt) for single-wall carbon nanotubes (SWNTs). We establish experimentally the ωRBM=227.0/dt as the fundamental relation for pristine SWNTs. All the other RBM values found in the literature can be explained by an upshift in frequency due mostly to van der Waals interaction between SWNTs and environment

The effect of O2 impurities on the low temperature radial thermal expansion of bundles of closed single-walled carbon nanotubes

The effect of oxygen impurities upon the radial thermal expansion (ar) of bundles of closed single-walled carbon nanotubes has been investigated in the temperature interval 2.2-48 K by the dilatometric method. Saturation of bundles of nanotubes with oxygen caused an increase in the positive ar-values in the whole interval of temperatures used. Also, several peaks appeared in the temperature dependence ar(T) above 20 K. The low temperature desorption of oxygen from powders consisting of bundles of single-walled nanotubes with open and closed ends has been investigatedComment: 7 pages, 3 figure