skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

Journal Article · · Journal of Computational Chemistry
DOI:· OSTI ID:1488723

We report that chemical vapor deposition (CVD) utilizing metal cluster nanoparticle catalysts is commonly used to synthesize carbon nanotubes (CNT), with oxygen-containing species such as water or alcohol included in the feedstock for enhanced yield. However, the etching effect of these additives on the growth mechanism has rarely been investigated, despite evidence suggesting that etching potentially affects the chirality distribution of product CNTs. We used quantum chemical methods to study how water-based etchant radicals (OH and H) may enhance the chiral selectivity during CVD growth using CNT cap models. Chemical reactivities of the caps with the etchant radicals were evaluated using density functional theory (DFT). It was found that the reactivities on the cap edges correlate with the chirality of the caps. Finally, these results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
Grant/Contract Number:
Alternate ID(s):
OSTI ID: 1485693
Journal Information:
Journal of Computational Chemistry, Vol. 40, Issue 2; ISSN 0192-8651
WileyCopyright Statement
Country of Publication:
United States
Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

References (57)

Effects of Water Vapor on Diameter Distribution of SWNTs Grown over Fe/MgO-Based Catalysts journal February 2010
Communication: Origin of the difference between carbon nanotube armchair and zigzag ends journal March 2014
Controlled synthesis of single-chirality carbon nanotubes journal August 2014
Superconductivity at 28 K in Rb x C 60 journal May 1991
Electronic structure of chiral graphene tubules journal May 1992
(RbxK1-x)3C60 Superconductors: Formation of a Continuous Series of Solid Solutions journal August 1991
Physics of carbon nanotubes journal January 1995
Preparation of Metallic Single-Wall Carbon Nanotubes by Selective Etching journal June 2014
Floating catalyst CVD synthesis of single walled carbon nanotubes from ethylene for high performance transparent electrodes journal January 2018
Preferential Growth of Single-Walled Carbon Nanotubes with Metallic Conductivity journal October 2009
Why nanotubes grow chiral journal September 2014
Highly conductive and transparent single-walled carbon nanotube thin films from ethanol by floating catalyst chemical vapor deposition journal January 2017
Reversible Diameter Modulation of Single-Walled Carbon Nanotubes by Acetonitrile-Containing Feedstock journal March 2013
Controlled production of single-wall carbon nanotubes by catalytic decomposition of CO on bimetallic Co–Mo catalysts journal February 2000
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review journal February 2015
Growth of Carbon Nanotubes from Heterometallic Palladium and Copper Catalysts journal April 2010
Origin of the Linear Relationship between CH 2 /NH/O−SWNT Reaction Energies and Sidewall Curvature: Armchair Nanotubes journal November 2006
Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes journal June 2014
A Short, Rigid, Structurally Pure Carbon Nanotube by Stepwise Chemical Synthesis journal December 2011
Chiral-Selective Carbon Nanotube Etching with Ammonia: A Quantum Chemical Investigation journal August 2016
Acetylene: A Key Growth Precursor for Single-Walled Carbon Nanotube Forests journal September 2009
Diameter-controlled and nitrogen-doped vertically aligned single-walled carbon nanotubes journal June 2012
Preparation and Characterization of Multiwalled Carbon Nanotube-Supported Platinum for Cathode Catalysts of Direct Methanol Fuel Cells journal July 2003
Are fullerene tubules metallic? journal February 1992
Controllable N-Doping of Graphene journal December 2010
Growing Zigzag (16,0) Carbon Nanotubes with Structure-Defined Catalysts journal July 2015
On the Chemical Nature of Graphene Edges:  Origin of Stability and Potential for Magnetism in Carbon Materials journal April 2005
Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates journal September 2012
The kinetics of chirality assignment in catalytic single-walled carbon nanotube growth and the routes towards selective growth journal January 2018
Effects of atomic hydrogen and active carbon species in 1mm vertically aligned single-walled carbon nanotube growth journal September 2006
The Use of NH 3 to Promote the Production of Large-Diameter Single-Walled Carbon Nanotubes with a Narrow ( n,m ) Distribution journal February 2011
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Fluorescence spectroscopy of single-walled carbon nanotubes synthesized from alcohol journal March 2004
Enhanced activity and stability of Pt catalysts on functionalized graphene sheets for electrocatalytic oxygen reduction journal May 2009
“Cloning” of Single-Walled Carbon Nanotubes via Open-End Growth Mechanism journal April 2009
Photothermally Reduced Graphene as High-Power Anodes for Lithium-Ion Batteries journal August 2012
Water-Assisted Highly Efficient Synthesis of Impurity-Free Single-Walled Carbon Nanotubes journal November 2004
Reversible electromechanical characteristics of carbon nanotubes underlocal-probe manipulation journal June 2000
Superior Thermal Conductivity of Single-Layer Graphene journal March 2008
Aligned carbon nanotube growth under oxidative ambient journal November 2001
New one-dimensional conductors: Graphitic microtubules journal March 1992
Engineering Carbon Nanotubes and Nanotube Circuits Using Electrical Breakdown journal April 2001
Reactive Sites for Chiral Selective Growth of Single-Walled Carbon Nanotubes: A DFT Study of Ni 55 –C n Complexes journal November 2012
Synthesis of N-Doped Graphene by Chemical Vapor Deposition and Its Electrical Properties journal May 2009
Palladium Nanoparticles on Graphite Oxide and Its Functionalized Graphene Derivatives as Highly Active Catalysts for the Suzuki−Miyaura Coupling Reaction journal June 2009
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra journal January 2013
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals journal November 1995
Reduced Graphene Oxide Paper Electrode: Opposing Effect of Thermal Annealing on Li and Na Cyclability journal November 2014
Photoluminescence intensity of single-wall carbon nanotubes journal April 2006
Chirality-specific growth of single-walled carbon nanotubes on solid alloy catalysts journal June 2014
Sulfur-induced chirality changes in single-walled carbon nanotube synthesis by ethanol chemical vapor deposition on a Co/SiO 2 catalyst journal January 2015
Low-temperature synthesis of high-purity single-walled carbon nanotubes from alcohol journal July 2002
Chirality-Controlled Synthesis and Applications of Single-Wall Carbon Nanotubes journal January 2017
Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures journal December 2008
Dislocation theory of chirality-controlled nanotube growth journal February 2009
Single Wall Carbon Nanotube Amplification:  En Route to a Type-Specific Growth Mechanism journal December 2006
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density text January 1988