Recursive generation of IPR fullerenes

We describe a new construction algorithm for the recursive generation of all non-isomorphic IPR fullerenes. Unlike previous algorithms, the new algorithm stays entirely within the class of IPR fullerenes, that is: every IPR fullerene is constructed by expanding a smaller IPR fullerene unless it belongs to limited class of irreducible IPR fullerenes that can easily be made separately. The class of irreducible IPR fullerenes consists of 36 fullerenes with up to 112 vertices and 4 infinite families of nanotube fullerenes. Our implementation of this algorithm is faster than other generators for IPR fullerenes and we used it to compute all IPR fullerenes up to 400 vertices.Comment: 19 pages; to appear in Journal of Mathematical Chemistr

NanoCap: A framework for generating capped carbon nanotubes and fullerenes

NanoCap provides both libraries and a standalone application for the construction of capped nanotubes of arbitrary chirality and fullerenes of any radius. Structures are generated by constructing a set of optimal dual graph topologies which are subsequently optimised using a carbon interatomic potential. Combining this approach with a GUI featuring 3D rendering capabilities allows for the rapid inspection of physically sensible structures which can be used as input for molecular simulation

Elucidating Nucleation and Growth Behavior of Single-Walled Carbon Nanotubes obtained via Catalyzed Synthesis

The catalytic growth of single-walled carbon nanotubes (SWCNTs) is studied using reactive molecular dynamics (RMD) simulations and density functional theory (DFT) calculations. Computational calculations are performed in order to achieve a better understanding of the catalytic reaction mechanism at the initial stages of synthesis, where most of the structural characteristics are defined. Different process variables such as catalyst chemical composition and size, temperature, pressure, and the nature of catalyst support, can be optimized with the purpose of tuning the structure and physical properties of SWCNTs. Controlling the structure of SWCNTs during synthesis and avoiding additional purification and/or separation processes are critical for the direct use of SWCNTs in electronic devices. RMD simulations demonstrate that small catalyst particles favor the growth of lengthy nanotubes over catalyst encapsulation as a result of an increase of the curvature energies of the carbon capsule. Furthermore, simulations performed over deposited catalyst particles demonstrate that the catalyst-support adhesion must be controlled in order to grow nanotubes with high structural quality and avoid catalyst poisoning. Results herein reported suggest that growth conditions must be optimum to minimize the nucleation of topological defects in nanotubes. RMD trajectories prove the vital role played by the catalyst surface in healing defects via adsorption and diffusion. These results significantly impact the field of chirality control since the presence of defects introduce misorientation of hexagons, shifts the overall chiral angle, and therefore, modifies the physical properties of the nanotube. DFT calculations are employed to evaluate the interaction between SWCNTs and the ST-cut quartz substrate. The outstanding performance of CNT-based FET relies on the alignment of the horizontally grown nanotubes on silica substrates, as well as on the selective growth of semiconducting nanotubes. It is demonstrated that finite-length zigzag nanotubes are adsorbed stronger than armchair tubes on the quartz support. This suggests that the nanotube electronic band structure is a key factor on the preferential adsorption of zigzag tubes. DFT calculations suggest that patterns of unsaturated silicon atoms of silica surfaces define the crystallographic directions of preferential alignment. These patterns might be chemically altered in order to favor other directions of alignment

Understanding the Nanotube Growth Mechanism: A Strategy to Control Nanotube Chirality during Chemical Vapor Deposition Synthesis

For two decades, single-wall carbon nanotubes (SWCNTs) have captured the attention of the research community, and become one of the flagships of nanotechnology. Due to their remarkable electronic and optical properties, SWCNTs are prime candidates for the creation of novel and revolutionary electronic, medical, and energy technologies. However, a major stumbling block in the exploitation of nanotube-based technologies is the lack of control of nanotube structure (chirality) during synthesis, which is intimately related to the metallic or semiconductor character of the nanotube. Incomplete understanding of the nanotube growth mechanism hinders a rationale and cost-efficient search of experimental conditions that give way to structural (chiral) control. Thus, computational techniques such as density functional theory (DFT), and reactive molecular dynamics (RMD) are valuable tools that provide the necessary theoretical framework to guide the design of experiments. The nanotube chirality is determined by the helicity of the nanotube and its diameter. DFT calculations show that once a small nanotube 'seed' is nucleated, growth proceeds faster if the seed corresponds to a high chiral angle nanotube. Thus, a strategy to gain control of the nanotube structure during chemical vapor deposition synthesis must focus on controlling the structure of the nucleated nanotube seeds. DFT and RMD simulations demonstrate the viability of using the structures of catalyst particles over which nanotube growth proceeds as templates guiding nanotube growth toward desired chiralities. This effect occurs through epitaxial effects between the nanocatalyst and the nanotube growing on it. The effectiveness of such effects has a non-monotonic relationship with the size of the nanocatalyst, and its interaction with the support, and requires fine-tuning reaction conditions for its exploitation. RMD simulations also demonstrate that carbon bulk-diffusion and nanoparticle supersaturation are not needed to promote nanotube growth, hence reaction conditions that increase nanoparticle stability, but reduce carbon solubility, may be explored to achieve nanotube templated growth of desired chiralities. The effect of carbon dissolution was further demonstrated through analyses of calculated diffusion coefficients. The metallic nanocatalyst was determined to be in viscous solid state throughout growth, but with a less solid character during the induction/nucleation stage