Carbyne fiber synthesis within evaporating metallic liquid carbon

Cannella, Christopher B.; Goldman, Nir

doi:10.1021/acs.jpcc.5b03781

Title: Carbyne fiber synthesis within evaporating metallic liquid carbon

Abstract

Carbyne (e.g., linear chains of sp-bonded carbon) has been the subject of intense research focus due to its presence in astrophysical bodies, as well as its potential for use as a nanoelectronic device and superhard material. In this work, we discuss the formation of carbyne fiber bundles over a nanosecond time scale in laser pulse melting studies, using a previously determined density functional tight binding model for carbon coupled with a new correction for the dispersion energy. We determine our dispersion energy model by optimizing a modified Lennard-Jones potential to an experimentally determined equation of state for graphite, yielding excellent results for the bulk modulus and density under ambient conditions. We then simulate previous experiments by heating graphite to high temperature, followed by expanding the ensuing liquid phase to low density. Our results indicate that the initial, hot liquid phase mainly consists of sp2-bonded carbon atoms, which form a system of sp-bonded strands bound together via dispersion interactions upon achieving low density and temperature. Lastly, the high computational efficiency of our approach allows for direct comparison with experiments that span a wide range of thermodynamic conditions and can help determine parameters for synthesis of carbon-based materials with potentially exotic properties.

Authors:

Cannella, Christopher B. ^[1]; Goldman, Nir ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Thu Jul 09 00:00:00 EDT 2015

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1259783

Report Number(s):: LLNL-JRNL-669460
Journal ID: ISSN 1932-7447

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 119; Journal Issue: C; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 79 ASTRONOMY AND ASTROPHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats


                    Cannella, Christopher B., and Goldman, Nir. Carbyne fiber synthesis within evaporating metallic liquid carbon.  United States: N. p., 2015. 
        Web.  doi:10.1021/acs.jpcc.5b03781.

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                    Cannella, Christopher B., & Goldman, Nir. Carbyne fiber synthesis within evaporating metallic liquid carbon.  United States.  https://doi.org/10.1021/acs.jpcc.5b03781

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                    Cannella, Christopher B., and Goldman, Nir. 2015.  
        "Carbyne fiber synthesis within evaporating metallic liquid carbon".  United States.  https://doi.org/10.1021/acs.jpcc.5b03781.  https://www.osti.gov/servlets/purl/1259783.

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@article{osti_1259783,

  title        = {Carbyne fiber synthesis within evaporating metallic liquid carbon},

  author       = {Cannella, Christopher B. and Goldman, Nir},

  abstractNote = {Carbyne (e.g., linear chains of sp-bonded carbon) has been the subject of intense research focus due to its presence in astrophysical bodies, as well as its potential for use as a nanoelectronic device and superhard material. In this work, we discuss the formation of carbyne fiber bundles over a nanosecond time scale in laser pulse melting studies, using a previously determined density functional tight binding model for carbon coupled with a new correction for the dispersion energy. We determine our dispersion energy model by optimizing a modified Lennard-Jones potential to an experimentally determined equation of state for graphite, yielding excellent results for the bulk modulus and density under ambient conditions. We then simulate previous experiments by heating graphite to high temperature, followed by expanding the ensuing liquid phase to low density. Our results indicate that the initial, hot liquid phase mainly consists of sp2-bonded carbon atoms, which form a system of sp-bonded strands bound together via dispersion interactions upon achieving low density and temperature. Lastly, the high computational efficiency of our approach allows for direct comparison with experiments that span a wide range of thermodynamic conditions and can help determine parameters for synthesis of carbon-based materials with potentially exotic properties.},

  doi          = {10.1021/acs.jpcc.5b03781},

  url          = {https://www.osti.gov/biblio/1259783},
  journal      = {Journal of Physical Chemistry. C},

  issn         = {1932-7447},

  number       = C,

  volume       = 119,

  place        = {United States},

  year         = {Thu Jul 09 00:00:00 EDT 2015},

  month        = {Thu Jul 09 00:00:00 EDT 2015}

}

Copy to clipboard

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Title: Carbyne fiber synthesis within evaporating metallic liquid carbon

Abstract

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Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials journal, April 2014

Graphene and nano-diamond synthesis in expansions of molten liquid carbon journal, October 2014

Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions journal, February 2015

Prebiotic Hydrocarbon Synthesis in Impacting Reduced Astrophysical icy Mixtures journal, April 2015

An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding journal, September 2005

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment journal, March 2001

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal, December 1992

Graphite under pressure: Equation of state and first-order Raman modes journal, June 1989

Special points for Brillouin-zone integrations journal, June 1976

Optimization by Simulated Annealing journal, May 1983

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method † journal, July 2007

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Thermal Properties of the Inhomogeneous Electron Gas journal, March 1965

Ab initiomolecular dynamics for liquid metals journal, January 1993

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Projector augmented-wave method journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

Relationship between structure and conductivity in liquid carbon journal, August 1995

DFT study and NBO analysis of the mutual interconversion of cumulene compounds journal, January 2007

Structural aspects and conformation of linear carbon polytypes (carbynes) journal, January 1984

Bond Length Alternation and Energy Band Gap of Polyyne journal, July 2006

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review journal, February 2015

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections journal, November 2010

Direct conversion of carbon nanofibers into diamond nanofibers using nanosecond pulsed laser annealing journal, January 2019

Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions journal, January 2019

Long linear carbon chain—laser-induced structures and possible applications journal, June 2019

Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory
journal, January 2006

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
journal, April 2013

The pressure-temperature phase and transformation diagram for carbon; updated through 1994
journal, January 1996

The ice layer in Uranus and Neptune—diamonds in the sky?
journal, July 1981

Spectroscopic characterization of carbon chains in nanostructured tetrahedral carbon films synthesized by femtosecond pulsed laser deposition
journal, April 2007

Direct synthesis of sp-bonded carbon chains on graphite surface by femtosecond laser irradiation
journal, September 2007

Phases formed during rapid quenching of liquid carbon
journal, May 2009

Chains of carbon atoms: A vision or a new nanomaterial?
journal, January 2015

Carbynes: Carriers of Primordial Noble Gases in Meteorites
journal, September 1980

Carbyne as a possible constituent of the interstellar dust
journal, September 1980

Mechanically Induced Metal–Insulator Transition in Carbyne
journal, July 2014

Calcium-Decorated Carbyne Networks as Hydrogen Storage Media
journal, July 2011

Carbyne from First Principles: Chain of C Atoms, a Nanorod or a Nanorope
journal, October 2013

Bending Effect of sp-Hybridized Carbon (Carbyne) Chains on Their Structures and Properties
journal, December 2010

Electrical Transport Measured in Atomic Carbon Chains
journal, July 2013

Strain-induced metal–semiconductor transition observed in atomic carbon chains
journal, March 2015

Direct Observation of the Mechanical Properties of Single-Walled Carbon Nanotubes and Their Junctions at the Atomic Level
journal, June 2003

Simulations of Aberration-Corrected High-Resolution Transmission Electron Microscope Images for Carbyne Chains
journal, September 2009

Stability of sp carbon (carbyne) chains
journal, September 2009

Deriving Carbon Atomic Chains from Graphene
journal, May 2009

From graphene constrictions to single carbon chains
journal, August 2009

New insights into the properties and interactions of carbon chains as revealed by HRTEM and DFT analysis
journal, January 2014

The C ₆₀ Formation Puzzle “Solved”: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism
journal, August 2006

Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation
journal, April 2010

Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations
journal, February 2013

Synthesis of polyynes to model the sp-carbon allotrope carbyne
journal, September 2010

Direct observation of Pt-terminating carbyne on graphene
journal, December 2014

Ab initio simulation of the equation of state and kinetics of shocked water
journal, March 2009

Quantum mechanical corrections to simulated shock Hugoniot temperatures
journal, November 2009

Synthesis of glycine-containing complexes in impacts of comets on early Earth
journal, September 2010

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

Density-functional tight-binding for beginners
journal, November 2009

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
journal, November 2011

Prebiotic Chemistry within a Simple Impacting Icy Mixture
journal, May 2013

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions
journal, July 2014

Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials
journal, April 2014

Graphene and nano-diamond synthesis in expansions of molten liquid carbon
journal, October 2014

Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions
journal, February 2015

Prebiotic Hydrocarbon Synthesis in Impacting Reduced Astrophysical icy Mixtures
journal, April 2015

An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
journal, September 2005

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
journal, March 2001

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

Graphite under pressure: Equation of state and first-order Raman modes
journal, June 1989

Special points for Brillouin-zone integrations
journal, June 1976

Optimization by Simulated Annealing
journal, May 1983

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^†
journal, July 2007

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

Relationship between structure and conductivity in liquid carbon
journal, August 1995

DFT study and NBO analysis of the mutual interconversion of cumulene compounds
journal, January 2007

Structural aspects and conformation of linear carbon polytypes (carbynes)
journal, January 1984

Bond Length Alternation and Energy Band Gap of Polyyne
journal, July 2006

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review
journal, February 2015

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
journal, November 2010

Direct conversion of carbon nanofibers into diamond nanofibers using nanosecond pulsed laser annealing
journal, January 2019

Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions
journal, January 2019

Long linear carbon chain—laser-induced structures and possible applications
journal, June 2019