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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:
 [1];  [1]
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  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
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:
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. Thu . "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},
journal = {Journal of Physical Chemistry. C},
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}
}
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