Multiscale modeling of synthesis of thin film of diameter- and chirality-controlled carbon nanotubes

• Project/Area Number: 24686026
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Partial Multi-year Fund
• Research Field: Thermal engineering
• Research Institution: The University of Tokyo
• Principal Investigator: SHIBUTA YASUSHI 東京大学, 工学(系)研究科(研究院), 准教授 (90401124)
• Research Collaborator: ELLIOTT James 英国ケンブリッジ大学, 材料科学科, 講師 ; NEYTS Erik ベルギーアントワープ大学, 化学科, 助教 ; AMARA Hakim フランスONERA(航空研究所), 研究員
• Project Period (FY): 2012-04-01 – 2015-03-31
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥24,310,000 (Direct Cost: ¥18,700,000、Indirect Cost: ¥5,610,000); Fiscal Year 2014: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2013: ¥12,350,000 (Direct Cost: ¥9,500,000、Indirect Cost: ¥2,850,000); Fiscal Year 2012: ¥8,190,000 (Direct Cost: ¥6,300,000、Indirect Cost: ¥1,890,000)
• Keywords: ナノチューブ・フラーレン / マルチスケール解析 / 分子動力学法 / 第一原理分子動力学 / 国際研究者交流：イギリス / 国際研究者交流：ベルギー / 国際研究者交流：フランス / 国際研究者交流:イギリス / 国際研究者交流:フランス / 国際研究者交流:ベルギー

Outline of Final Research Achievements

The crucial factor determining diameter and chirality of carbon nanotubes in the thin film is studied in this study. Firstly, energy of nickel/graphite interface with matched orientation relationships is systematically examined using various calculation techniques and it is revealed that most stable structure depends on the simulation methodology. Moreover, the dissociation process of carbon source molecules is investigated using ab initio molecular dynamics simulation. It is revealed that the C-C bonds in the CHxCO fragment molecules is preferentially dissociated.

Research Products

• [Journal Article] Low reactivity of methane on copper surface during graphene synthesis via CVD process: ab initio molecular dynamics simulation (2014)
  • Author(s): Y. Shibuta, R. Arifin, K. Shimamura, T. Oguri, F. Shimojo, S. Yamaguchi
  • Journal Title: Chemical Physics Letters Volume: 610-611 Pages: 33-38
  • DOI: 10.1016/j.cplett.2014.11.068
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: ab initio molecular dynamics simulation (2014)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, and S. Yamaguchi
  • Journal Title: Chemical Physics Letters Volume: 595-596 Pages: 185-191
  • DOI: 10.1016/j.cplett.2014.02.002
  • Peer Reviewed
• [Journal Article] Ab initio Molecular Dynamics Simulation of the Dissociation of Ethanol on a Nickel Cluster: Understanding the Initial Stage of Metal-Catalyzed Growth of Carbon Nanotubes (2013)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo
  • Journal Title: The Journal of Physical Chemistry C Volume: 117 Issue: 19 Pages: 9983-9990
  • DOI: 10.1021/jp403006m
  • Peer Reviewed
• [Journal Article] Atomistic modelling of CVD synthesis of carbon nanotubes and graphene (2013)
  • Author(s): J.A. Elliott, Y. Shibuta, H. Amara, C. Bichara, E.C. Neyts
  • Journal Title: Nanoscale Volume: 5 Issue: 15 Pages: 6662-6676
  • DOI: 10.1039/c3nr01925j
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface: unravelling initial stage of graphene growth via a CVD technique (2013)
  • Author(s): Y. Shibuta, Rizal Arfin, K. Shimamura, T. Oguri, F. Shimojo, and S. Yamaguchi
  • Journal Title: Chemical Physics Letters Volume: 565 Pages: 92-97
  • DOI: 10.1016/j.cplett.2013.02.038
  • Peer Reviewed
• [Presentation] Ethanol decomposition on transition metal nanoparticles during carbon nanotube growth: ab initio molecular dynamics study (2015)
  • Author(s): Y. Shibuta, K. Shimamura, T. Oguri, R. Arifin, F. Shimojo, S. Yamaguchi
  • Organizer: APS March Meeting 2015
  • Place of Presentation: Henry B. Gonzalez Convention Center, San Antonio, Texas, USA
  • Year and Date: 2015-03-02 – 2015-03-06
• [Presentation] Ab initio molecular dynamics study of bond dissociation mechanism of ethanol during carbon nanotube growth via CVD process (2014)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, S. Yamaguchi
  • Organizer: NT14
  • Place of Presentation: University of Southern California, Los Angeles, California, USA
  • Year and Date: 2014-06-02 – 2014-06-06
• [Presentation] Role of catalytic metals on formation process of carbon nanotube and graphene: ab initio molecular dynamics study (2014)
  • Author(s): Y. Shibuta, K. Shimamura, T. Oguri, R. Arifin, W. Hashizume, F. Shimojo, S. Yamaguchi
  • Organizer: APS March Meeting 2014
  • Place of Presentation: Corolado Convention Center, Denver, USA
• [Presentation] Ab initio molecular dynamics study of dissociation of methane on nickel surface in graphene synthesis via a CVD technique (2013)
  • Author(s): Y. Shibuta, R. Arifin, K. Shimamura, T. Oguri, F. Shimojo, S. Yamaguchi
  • Organizer: NT13
  • Place of Presentation: Aalto University, Espoo, Finland
• [Presentation] Ab initio molecular dynamics study of dissociation of ethanol on nickel cluster in metal-catalyzed growth of carbon nanotubes (2013)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, S. Yamaguchi
  • Organizer: NT13
  • Place of Presentation: Aalto University, Espoo, Finland
• [Presentation] Ab initio molecular dynamics study on the role of nickel cluster as catalytic metalin carbon nanotubes synthesis (2013)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, S. Yamaguchi
  • Organizer: CCTN13
  • Place of Presentation: Tallink Spa & Conference hotel, Tallinn, Estonia
• [Presentation] Understanding initial dissociation process of carbon source molecules during nanotubesand graphene synthesis: Ab initio molecular dynamics simulations (2013)
  • Author(s): Y. Shibuta*, K. Shimamura, T. Oguri, R. Arifin, W. Hashizume, F. Shimojo, S. Yamaguchi
  • Organizer: CCTN13
  • Place of Presentation: Tallink Spa & Conference hotel, Tallinn, Estonia
• [Presentation] Ab initio molecular dynamics study of dissociation of ethanol molecules on the nickel cluster in initial stage of carbon nanotubes growth (2013)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, S. Yamaguchi
  • Organizer: JCREN2013
  • Place of Presentation: 広島大学，広島
• [Presentation] Unraveling dissociation of ethanol molecules in initial stage of carbon nanotubes growth via an ACCVD technique :ab initio molecular dynamics simulation (2013)
  • Author(s): T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, S. Yamaguchi
  • Organizer: 2013 MRS Fall Meeting
  • Place of Presentation: Hynes Convention Center, Boston, USA
• [Presentation] Understanding initial dissociation of carbon source molecules on metal surface during CVD growth of graphene: ab initio molecular dynamics simulation (2013)
  • Author(s): Y. Shibuta, R. Arifin, K. Shimamura, T. Oguri, F. Shimojo, S. Yamaguchi
  • Organizer: 2013 MRS Fall Meeting
  • Place of Presentation: Hynes Convention Center, Boston, USA
• [Presentation] カーボンナノチューブ生成初期過程における炭素源分子の解離機構解明：第一原理分子動力学法シミュレーション (2013)
  • Author(s): 小栗知也・島村孝平・澁田靖・下條冬樹・山口周
  • Organizer: 日本機械学会 第26回計算力学講演会
  • Place of Presentation: 佐賀大学，佐賀
• [Presentation] グラフェン生成初期段階における炭素源分子解離過程の第一原理分子動力学法シミュレーション (2013)
  • Author(s): 澁田靖・Arifin Rizal・島村孝平・小栗知也・下條冬樹・山口周
  • Organizer: 日本機械学会 第26回計算力学講演会
  • Place of Presentation: 佐賀大学，佐賀
• [Presentation] Numerical approach to the role of metal atoms during carbon nanotube growth (2012)
  • Author(s): Y. Shibuta
  • Organizer: IUMRS-ICYRAM 2012
  • Place of Presentation: Biopolis Shared Facilities, Singapore(Invited lecture)
  • Year and Date: 2012-07-02
• [Remarks] http:www.mse.t.u-tokyo.ac.jp
• [Remarks] http://www.mse.t.u-tokyo.ac.jp/shibuta/