Growth mechanisms and selectivity for graphene or carbon nanotube formation on SiC (0 0 0 1 ̄): A density-functional tight-binding molecular dynamics study

Noriyuki Ogasawara; Wataru Norimatsu; Stephan Irle; Michiko Kusunoki

doi:10.1016/j.cplett.2014.02.019

Growth mechanisms and selectivity for graphene or carbon nanotube formation on SiC (0 0 0 1 ̄): A density-functional tight-binding molecular dynamics study

Noriyuki Ogasawara, Wataru Norimatsu, Stephan Irle, Michiko Kusunoki

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

8 Scopus citations

Abstract

We have performed density-functional tight-binding simulations mimicking the thermal decomposition of the SiC (0001̄) surface to reproduce the experimentally observed growth of either graphene or carbon nanotubes. A graphene-like network was obtained from a layer-by-layer decomposition of the SiC surface. The interaction between graphene and SiC was found to be relatively weak. Meanwhile, carbon nanotubes grew when a five-membered ring was initially formed together with a carbon chain. The simulation results suggest that growth selectivity depends on the overall carbon network connectivity and carbon aggregation speed at the very initial stage of the decomposition process.

Original language	English
Pages (from-to)	266-271
Number of pages	6
Journal	Chemical Physics Letters
Volume	595-596
DOIs	https://doi.org/10.1016/j.cplett.2014.02.019
State	Published - Mar 18 2014
Externally published	Yes

Funding

WN and MK acknowledge partial support by JSPS Grant-in-Aid for Scientific Research on Innovative Areas ‘Science of Atomic Layers’. SI acknowledges partial support by a CREST Grant from JST .

Funders	Funder number
Japan Society for the Promotion of Science	25107002
Japan Science and Technology Agency
Core Research for Evolutional Science and Technology

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10.1016/j.cplett.2014.02.019

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abstract = "We have performed density-functional tight-binding simulations mimicking the thermal decomposition of the SiC (000{\=1}) surface to reproduce the experimentally observed growth of either graphene or carbon nanotubes. A graphene-like network was obtained from a layer-by-layer decomposition of the SiC surface. The interaction between graphene and SiC was found to be relatively weak. Meanwhile, carbon nanotubes grew when a five-membered ring was initially formed together with a carbon chain. The simulation results suggest that growth selectivity depends on the overall carbon network connectivity and carbon aggregation speed at the very initial stage of the decomposition process.",

author = "Noriyuki Ogasawara and Wataru Norimatsu and Stephan Irle and Michiko Kusunoki",

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journal = "Chemical Physics Letters",

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T1 - Growth mechanisms and selectivity for graphene or carbon nanotube formation on SiC (0 0 0 1 ̄)

T2 - A density-functional tight-binding molecular dynamics study

AU - Ogasawara, Noriyuki

AU - Norimatsu, Wataru

AU - Irle, Stephan

AU - Kusunoki, Michiko

PY - 2014/3/18

Y1 - 2014/3/18

N2 - We have performed density-functional tight-binding simulations mimicking the thermal decomposition of the SiC (0001̄) surface to reproduce the experimentally observed growth of either graphene or carbon nanotubes. A graphene-like network was obtained from a layer-by-layer decomposition of the SiC surface. The interaction between graphene and SiC was found to be relatively weak. Meanwhile, carbon nanotubes grew when a five-membered ring was initially formed together with a carbon chain. The simulation results suggest that growth selectivity depends on the overall carbon network connectivity and carbon aggregation speed at the very initial stage of the decomposition process.

AB - We have performed density-functional tight-binding simulations mimicking the thermal decomposition of the SiC (0001̄) surface to reproduce the experimentally observed growth of either graphene or carbon nanotubes. A graphene-like network was obtained from a layer-by-layer decomposition of the SiC surface. The interaction between graphene and SiC was found to be relatively weak. Meanwhile, carbon nanotubes grew when a five-membered ring was initially formed together with a carbon chain. The simulation results suggest that growth selectivity depends on the overall carbon network connectivity and carbon aggregation speed at the very initial stage of the decomposition process.

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U2 - 10.1016/j.cplett.2014.02.019

DO - 10.1016/j.cplett.2014.02.019

M3 - Article

AN - SCOPUS:84897803093

SN - 0009-2614

VL - 595-596

SP - 266

EP - 271

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Growth mechanisms and selectivity for graphene or carbon nanotube formation on SiC (0 0 0 1 ̄): A density-functional tight-binding molecular dynamics study

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