Atomistic modelling of CVD synthesis of carbon nanotubes and graphene

Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions

(2013) Erik C. Neyts et al.   Nanoscale

Defect Healing and Enhanced Nucleation of Carbon Nanotubes by Low-Energy Ion Bombardment

(2013) E. C. Neyts et al.   PHYSICAL REVIEW LETTERS

Growth of Ultrahigh Density Single-Walled Carbon Nanotube Forests by Improved Catalyst Design

(2012) Guofang Zhong et al.   ACS Nano

Kinetics of Low-Pressure, Low-Temperature Graphene Growth: Toward Single-Layer, Single-Crystalline Structure

(2012) Hamid Mehdipour et al.   ACS Nano

Kinetic Control of Catalytic CVD for High-Quality Graphene at Low Temperatures

(2012) Robert S. Weatherup et al.   ACS Nano

Activation Energy Paths for Graphene Nucleation and Growth on Cu

(2012) HoKwon Kim et al.   ACS Nano

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

(2012) Hai-Bei Li et al.   CHEMICAL COMMUNICATIONS

Interaction between graphene and nickel(111) surfaces with commensurate and incommensurate orientational relationships

(2012) Yasushi Shibuta et al.   CHEMICAL PHYSICS LETTERS

On the Mechanisms of Ni-Catalysed Graphene Chemical Vapour Deposition

(2012) Robert S. Weatherup et al.   CHEMPHYSCHEM

Growth of carbon clusters on a Ni(111) surface

(2012) G. Barcaro et al.   COMPUTATIONAL MATERIALS SCIENCE

Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface

(2012) Lijuan Meng et al.   Journal of Physical Chemistry C

Catalytic Growth of Graphene: Toward Large-Area Single-Crystalline Graphene

(2012) Hiroki Ago et al.   Journal of Physical Chemistry Letters

Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

(2012) Joonghan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Graphene growth on metal surfaces

(2012) N.C. Bartelt et al.   MRS BULLETIN

Carbon nanotube synthesis: from large-scale production to atom-by-atom growth

(2012) Catherine Journet et al.   NANOTECHNOLOGY

In situ evidence for chirality-dependent growth rates of individual carbon nanotubes

(2012) Rahul Rao et al.   NATURE MATERIALS

Role of defect healing on the chirality of single-wall carbon nanotubes

(2012) M. Diarra et al.   PHYSICAL REVIEW B

Computational studies of graphene growth mechanisms

(2012) Shayesteh Haghighatpanah et al.   PHYSICAL REVIEW B

Highly chiral-selective growth of single-walled carbon nanotubes with a simple monometallic Co catalyst

(2012) M. Fouquet et al.   PHYSICAL REVIEW B

Uniform hexagonal graphene film growth on liquid copper surface: Challenges still remain

(2012) A. R. Harutyunyan   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The surface science of graphene: Metal interfaces, CVD synthesis, nanoribbons, chemical modifications, and defects

(2012) Matthias Batzill   SURFACE SCIENCE REPORTS

Simulation and modeling of carbon nanotube synthesis: current trends and investigations

(2012) Kochandra Raji et al.   Nanotechnology Reviews

A numerical approach to the metal-catalyzed growth process of carbon nanotubes

(2011) Yasushi Shibuta   DIAMOND AND RELATED MATERIALS

Novel approaches to multiscale modelling in materials science

(2011) J A Elliott   INTERNATIONAL MATERIALS REVIEWS

Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes

(2011) Diego A. Gómez-Gualdrón et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Thermodynamics of Graphene Growth on Cu Surfaces

(2011) Wenhua Zhang et al.   Journal of Physical Chemistry C

Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field

(2011) Erik C. Neyts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

(2011) Ying Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

(2011) Erik C. Neyts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Suppression of Inhomogeneous Segregation in Graphene Growth on Epitaxial Metal Films

(2011) Shigeo Yoshii et al.   NANO LETTERS

Graphene on Ni(111): Strong interaction and weak adsorption

(2011) F. Mittendorfer et al.   PHYSICAL REVIEW B

Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation

(2011) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

The Mechanism of Single-Walled Carbon Nanotube Growth and Chirality Selection Induced by Carbon Atom and Dimer Addition

(2010) Qiang Wang et al.   ACS Nano

Nickel-Assisted Healing of Defective Graphene

(2010) Sondes Karoui et al.   ACS Nano

Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations

(2010) Erik C. Neyts et al.   ACS Nano

Graphene growth on epitaxial Ru thin films on sapphire

(2010) P. W. Sutter et al.   APPLIED PHYSICS LETTERS

Carbon Nanotubes with Catalyst Controlled Chiral Angle

(2010) Krzysztof K. K. Koziol et al.   CHEMISTRY OF MATERIALS

How or not to calculate Ni(II) Werner-type complexes: evaluation of quantum chemical methods

(2010) Markus Walther et al.   JOURNAL OF COORDINATION CHEMISTRY

Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation

(2010) Alister J. Page et al.   Journal of Physical Chemistry C

Interplay of Catalyst Size and Metal−Carbon Interactions on the Growth of Single-Walled Carbon Nanotubes

(2010) Juan C. Burgos et al.   Journal of Physical Chemistry C

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Narrow-Chirality Distributed Single-Walled Carbon Nanotube Growth from Nonmagnetic Catalyst

(2010) Zohreh Ghorannevis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predominant (6,5) Single-Walled Carbon Nanotube Growth on a Copper-Promoted Iron Catalyst

(2010) Maoshuai He et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SWNT Nucleation from Carbon-Coated SiO2Nanoparticles via a Vapor−Solid−Solid Mechanism

(2010) Alister J. Page et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Properties, synthesis, and growth mechanisms of carbon nanotubes with special focus on thermal chemical vapor deposition

(2010) Gilbert D. Nessim   Nanoscale

Roll-to-roll production of 30-inch graphene films for transparent electrodes

(2010) Sukang Bae et al.   Nature Nanotechnology

Submonolayers of carbon onα-Fefacets: Anab initiostudy

(2010) S. Riikonen et al.   PHYSICAL REVIEW B

Graphene on metals: A van der Waals density functional study

(2010) M. Vanin et al.   PHYSICAL REVIEW B

Graphene Edge from Armchair to Zigzag: The Origins of Nanotube Chirality?

(2010) Yuanyue Liu et al.   PHYSICAL REVIEW LETTERS

Early Stages in the Nucleation Process of Carbon Nanotubes

(2009) Matthieu Moors et al.   ACS Nano

Kinetics and thermodynamics of carbon segregation and graphene growth on Ru(0001)

(2009) Kevin F. McCarty et al.   CARBON

Nanotube nucleation versus carbon-catalyst adhesion–Probed by molecular dynamics simulations

(2009) Morgana A. Ribas et al.   JOURNAL OF CHEMICAL PHYSICS

AM1* parameters for cobalt and nickel

(2009) Hakan Kayi et al.   JOURNAL OF MOLECULAR MODELING

Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations

(2009) Yasuhito Ohta et al.   Journal of Physical Chemistry C

Growth of Carbon Structures on Stepped (211)Co Surfaces

(2009) Gustavo E. Ramírez-Caballero et al.   Journal of Physical Chemistry C

Evolution of Graphene Growth on Ni and Cu by Carbon Isotope Labeling

(2009) Xuesong Li et al.   NANO LETTERS

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

(2009) Stephan Irle et al.   Nano Research

Interactions between metals and carbon nanotubes: at the interface between old and new materials

(2009) Florian Banhart   Nanoscale

Linking catalyst composition to chirality distributions of as-grown single-walled carbon nanotubes by tuning Ni x Fe1−x nanoparticles

(2009) Wei-Hung Chiang et al.   NATURE MATERIALS

A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy

(2009) F. Cinquini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

(2009) H. Amara et al.   PHYSICAL REVIEW B

Dislocation theory of chirality-controlled nanotube growth

(2009) Feng Ding et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils

(2009) X. Li et al.   SCIENCE

Graphene on metal surfaces

(2009) J. Wintterlin et al.   SURFACE SCIENCE

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

(2008) Yasuhito Ohta et al.   ACS Nano

A strategy to control the chirality of single-walled carbon nanotubes

(2008) Hongwei Zhu et al.   JOURNAL OF CRYSTAL GROWTH

first principles Study of the Reaction of Formic and Acetic Acids with Hydroxyl Radicals

(2008) Wenjie Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanoclusters

(2008) James A. Elliott et al.   MOLECULAR SIMULATION

Structural Coherency of Graphene on Ir(111)

(2008) Johann Coraux et al.   NANO LETTERS

Atomic-Scale In-situ Observation of Carbon Nanotube Growth from Solid State Iron Carbide Nanoparticles

(2008) Hideto Yoshida et al.   NANO LETTERS

Role of Water in Super Growth of Single-Walled Carbon Nanotube Carpets

(2008) Placidus B. Amama et al.   NANO LETTERS

Large Area, Few-Layer Graphene Films on Arbitrary Substrates by Chemical Vapor Deposition

(2008) Alfonso Reina et al.   NANO LETTERS

The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes

(2008) Diego A Gómez-Gualdrón et al.   NANOTECHNOLOGY

Real-time imaging of vertically aligned carbon nanotube array growth kinetics

(2008) A A Puretzky et al.   NANOTECHNOLOGY

Progress towards monodisperse single-walled carbon nanotubes

(2008) Mark C. Hersam   Nature Nanotechnology

Bridge structure for the graphene/Ni(111) system: A first principles study

(2008) Miguel Fuentes-Cabrera et al.   PHYSICAL REVIEW B

Effect of Metal Elements in Catalytic Growth of Carbon Nanotubes

(2008) Oleg V. Yazyev et al.   PHYSICAL REVIEW LETTERS

Understanding the Nucleation Mechanisms of Carbon Nanotubes in Catalytic Chemical Vapor Deposition

(2008) H. Amara et al.   PHYSICAL REVIEW LETTERS

The Importance of Strong Carbon−Metal Adhesion for Catalytic Nucleation of Single-Walled Carbon Nanotubes

(2007) Feng Ding et al.   NANO LETTERS