Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods

Alister J. Page, Yasuhito Ohta, Stephan Irle, +1

Accounts of Chemical Research

EngineeringChemistryMolecular DynamicsCarbon-based MaterialNanoscale Chemistry +14

Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

Yasuhito Ohta, Y. Okamoto, Alister J. Page, +2

ACS Nano

Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations

Yasuhito Ohta, Y. Okamoto, Stephan Irle, +1

ACS Nano

EngineeringTube SidewallComputational ChemistryChemistryMolecular Dynamics +21

QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles

Alister J. Page, Honami Yamane, Yasuhito Ohta, +2

Journal of the American Chemical Society

EngineeringMaterial SimulationNanoheterogeneous CatalysisChemistryMolecular Dynamics +17

Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation

Alister J. Page, Yasuhito Ohta, Y. Okamoto, +2

The Journal of Physical Chemistry C

NanosheetDefect HealingEngineeringCarbon NanotechnologyComputational Chemistry +20

Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes

Ying Wang, Xingfa Gao, Hu‐Jun Qian, +5

Carbon

EngineeringNanoscale ChemistryCarbon-based MaterialNanomaterialsNanotechnology +8

Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster

Yasuhito Ohta, Y. Okamoto, Stephan Irle, +1

Carbon

Materials ScienceCluster ScienceMolecular KineticsEngineeringSurface Carbon Diffusion +9

Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

Stephan Irle, Yasuhito Ohta, Y. Okamoto, +3

Nano Research

EngineeringBrief Critical ReviewComputational ChemistryChemistryMolecular Dynamics +17

Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods

Alister J. Page, Soma Minami, Yasuhito Ohta, +2

Carbon

Materials ScienceChemical EngineeringEngineeringCarbon-based MaterialNanomaterials +7

Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations

Yasuhito Ohta, Y. Okamoto, Stephan Irle, +1

Physical Review B

EngineeringNanoclusterComputational ChemistryIron NanoparticleChemistry +17