Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth

Alister J. Page; K. R.S. Chandrakumar; Stephan Irle; Keiji Morokuma

doi:10.1016/j.cplett.2011.01.075

Do SiO₂ and carbon-doped SiO₂ nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth

Alister J. Page, K. R.S. Chandrakumar, Stephan Irle, Keiji Morokuma

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Quantum chemical molecular dynamics (QM/MD) simulations of pristine and carbon-doped SiO₂ nanoparticles have been performed between 1000 and 3000 K. At temperatures above 1600 K, pristine nanoparticle SiO₂ decomposes rapidly, primarily forming SiO. Similarly, carbon-doped nanoparticle SiO₂ decomposes at temperatures above 2000 K, primarily forming SiO and CO. Analysis of the physical states of these pristine and carbon-doped SiO₂ nanoparticles indicate that they remain in the solid phase throughout decomposition. This process is therefore one of sublimation, as the liquid phase is never entered. Ramifications of these observations with respect to presently debated mechanisms of carbon nanotube growth on SiO₂ nanoparticles will be discussed.

Original language	English
Pages (from-to)	235-241
Number of pages	7
Journal	Chemical Physics Letters
Volume	508
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2011.01.075
State	Published - May 27 2011
Externally published	Yes

Funding

A.J.P. acknowledges the Fukui Center Fellowship. This work was in part supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japanese Science and Technology Agency (JST) . S.I. acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. Simulations were performed in part using the computer resources at the Academic Center for Computing and Media Studies (ACCMS) at Kyoto University.

Funders	Funder number
Special Coordination Funds for Promoting Science and Technology
Saskatoon Community Foundation
Ministry of Education, Culture, Sports, Science and Technology
Japan Science and Technology Agency
Core Research for Evolutional Science and Technology

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10.1016/j.cplett.2011.01.075

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title = "Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth",

abstract = "Quantum chemical molecular dynamics (QM/MD) simulations of pristine and carbon-doped SiO2 nanoparticles have been performed between 1000 and 3000 K. At temperatures above 1600 K, pristine nanoparticle SiO2 decomposes rapidly, primarily forming SiO. Similarly, carbon-doped nanoparticle SiO2 decomposes at temperatures above 2000 K, primarily forming SiO and CO. Analysis of the physical states of these pristine and carbon-doped SiO2 nanoparticles indicate that they remain in the solid phase throughout decomposition. This process is therefore one of sublimation, as the liquid phase is never entered. Ramifications of these observations with respect to presently debated mechanisms of carbon nanotube growth on SiO2 nanoparticles will be discussed.",

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AU - Page, Alister J.

AU - Chandrakumar, K. R.S.

AU - Irle, Stephan

AU - Morokuma, Keiji

PY - 2011/5/27

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AB - Quantum chemical molecular dynamics (QM/MD) simulations of pristine and carbon-doped SiO2 nanoparticles have been performed between 1000 and 3000 K. At temperatures above 1600 K, pristine nanoparticle SiO2 decomposes rapidly, primarily forming SiO. Similarly, carbon-doped nanoparticle SiO2 decomposes at temperatures above 2000 K, primarily forming SiO and CO. Analysis of the physical states of these pristine and carbon-doped SiO2 nanoparticles indicate that they remain in the solid phase throughout decomposition. This process is therefore one of sublimation, as the liquid phase is never entered. Ramifications of these observations with respect to presently debated mechanisms of carbon nanotube growth on SiO2 nanoparticles will be discussed.

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Do SiO₂ and carbon-doped SiO₂ nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth

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