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2011 Fiscal Year Final Research Report

Electronic Properties and Design of Nanotube-Based New Materials

Planned Research

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Project AreaCarbon nanotube nanoelectronics
Project/Area Number 19054005
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionTokyo Institute of Technology

Principal Investigator

SAITO Susumu  東京工業大学, 大学院・理工学研究科, 教授 (00262254)

Co-Investigator(Renkei-kenkyūsha) KORETSUNE Takashi  東京工業大学, 大学院・理工学研究科, 助教 (90391953)
FUJIMOTO Yoshitaka  東京工業大学, 大学院・理工学研究科, 特任助教 (70436244)
Project Period (FY) 2007 – 2011
Keywordsナノチューブ / グラフェン / ナノカーボン
Research Abstract

We have systematically studied the energetics, electronic structure, and geometries of various carbon nanotubes including chiral nanotubes from the first principles for the first time. We have clarified the presence of so-called family patterns in their energetics, electronic properties, and geometries. In addition, we have clarified the presence of the intrinsic twisting in chiral nanotubes, and opening the fundamental gap of graphene by introducing the periodic geometrical modification.

  • Research Products

    (53 results)

All 2012 2011 2010 2009 2008 2007

All Journal Article (31 results) Presentation (21 results) Book (1 results)

  • [Journal Article] Energetics and electronic properties of twisted single-walled carbon nanotubes2012

    • Author(s)
      K. Kato, T. Koretsune and S. Saito
    • Journal Title

      Phys. Rev.

      Volume: B 85 Pages: 115448-1-4

    • DOI

      DOI:10.1103/PhysRevB.85.115448

  • [Journal Article] Geometries and Electronic Structure of Graphene and Hexagonal BN Superlattices2012

    • Author(s)
      Y. Sakai and S. Saito
    • Journal Title

      Mater. Res. Soc. Symp. Proc.

      Volume: 1407 Pages: 1407-AA08-03-1-6

    • DOI

      10.1557/opl.2012.455

  • [Journal Article] Formation, Stabilities, and electronic properties of nitrogen defects in graphene2011

    • Author(s)
      Y. Fujimoto and S. Saito
    • Journal Title

      Phys. Rev.

      Volume: B84 Pages: 245446-1-245446-7

    • DOI

      DOI:10.1103/PhysRevB.84.245446

  • [Journal Article] Structure and stability of hydrogen atom adsorbed on nitrogen-doped carbon nanotubes2011

    • Author(s)
      Y. Fujimoto, and S. Saito
    • Journal Title

      J. Phys: Conf. Ser.

      Volume: 302 Pages: 012006-1-012006-4

    • DOI

      DOI:10.1088/1742-6596/302/1/012006

  • [Journal Article] Twisting Effects on Carbon Nanotubes: A First-Principles Study with Helical Symmetry Operations2011

    • Author(s)
      K. Kato, T. Koretsune, and S. Saito
    • Journal Title

      J. Phys: Conf. Ser.

      Volume: 302 Pages: 012007-1-012007-4

    • DOI

      DOI:10.1088/1742-6596/302/1/012007

  • [Journal Article] Electronic properties of graphene and boron-nitride based nanostructured materials2011

    • Author(s)
      M. Sakurai, Y. Sakai, and S. Saito
    • Journal Title

      J. Phys: Conf. Ser.

      Volume: 302 Pages: 012018-1-012018-6

    • DOI

      DOI:10.1088/1742-6596/302/1/012018

  • [Journal Article] Impurities Effects on the Electronic Structure of Titanium Dioxide2011

    • Author(s)
      Y. Aoki, and S. Saito
    • Journal Title

      J. Phys: Conf. Ser.

      Volume: 302 Pages: 012034-1-012034-4

    • DOI

      DOI:10.1088/1742-6596/302/1/012034

  • [Journal Article] Electronic structure and stability of layered superlattice composed of graphene and boron nitride monolayer2011

    • Author(s)
      Y. Sakai, T. Koretsune and S. Saito
    • Journal Title

      Phys. Rev.

      Volume: B83 Pages: 205434-1-205434-8

    • DOI

      DOI:10.1103/PhysRevB.83.205434

  • [Journal Article] One-dimensional alkali-doped C60 chains encapsulated in BN nanotubes2011

    • Author(s)
      T. Koretsune, S. Saito and M. L. Cohen
    • Journal Title

      Phys. Rev.

      Volume: B83 Pages: 193406-1-193406-4

    • DOI

      DOI:10.1103/PhysRevB.83.193406

  • [Journal Article] Simple-cubic three-dimensional C_<60> polymer2011

    • Author(s)
      Y. Yamagami and S. Saito
    • Journal Title

      Physica.

      Volume: E 43 Pages: 661-668

  • [Journal Article] Geometries, eletronic structures and energetics of small-diameter single-walled carbon nanotubes2011

    • Author(s)
      K. Kato and S. Saito
    • Journal Title

      Physica.

      Volume: E 43 Pages: 669-672

    • DOI

      10.1016/j.physe.2010.07.025

  • [Journal Article] Pressure-induced structural phase transition of small-diameter carbon nanotubes2011

    • Author(s)
      M. Sakurai and S. Saito
    • Journal Title

      Physica.

      Volume: E 43 Pages: 673-676

    • DOI

      10.1016/j.physe.2010.07.026

  • [Journal Article] Energetics and electronic structures of pyridine-type defects in nitrogen-doped carbon nanotubes2011

    • Author(s)
      Y. Fujimoto and S. Saito
    • Journal Title

      Physica.

      Volume: E 43 Pages: 677-680

    • DOI

      10.1016/j.physe.2010.07.027

  • [Journal Article] Body-Centered Tetragonal C_4: A Viable sp^3 Carbon Allotrope2010

    • Author(s)
      K. Umemoto, R. M. Wentzcovitch, S. Saito, and T. Miyake
    • Journal Title

      Phys. Rev. Lett.

      Volume: 104 Pages: 125504-1-4

    • DOI

      DOI:10.1103/PhysRevLett.104.125504

  • [Journal Article] Systematic Study of Work Functions of Single-walled Carbon Nanotubes2010

    • Author(s)
      K. Kato and S. Saito
    • Journal Title

      in Nanotubes and Related Nanostructures -2009 edited by Y. K. Yap, K. Hata, A. Loiseau (Mater. Res. Soc. Symp. Proc. 1024, Warrendale, PA 2010)

      Pages: 1204-K18-02

    • DOI

      10.1557/PROC-1204-K18-02

  • [Journal Article] Constant-Pressure Molecular-Dynamics Study of Carbon Nanotubes and Electronic Structure of New Phases2010

    • Author(s)
      M. Sakurai and S. Saito
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49 Pages: 02BB05-1-5

    • DOI

      DOI:10.1143/JJAP.49.02BB05

  • [Journal Article] Pressure-induced Structural Phase Transition of Carbon Nanotubes into New Nanostructured Carbon Solids2010

    • Author(s)
      M. Sakurai and S. Saito
    • Journal Title

      in Nanotubes and Related Nanostructures -2009 edited by Y. K. Yap, K. Hata, A. Loiseau (Mater. Res. Soc. Symp. Proc. 1024, Warrendale, PA, 2010)

      Pages: 1204-K05-24

    • DOI

      10.1557/PROC-1204-K05-24

  • [Journal Article] Experimentally Determined Redox Potentials of Individual (n,m) Single-Walled Carbon Nanotubes2009

    • Author(s)
      Y. Tanaka, Y. Hirana, Y. Niidome, K. Kato, S. Saito and N. Nakashima
    • Journal Title

      Angewandte Chemie

      Volume: 121 Pages: 7791-7795

    • DOI

      DOI:10.1002/ange.200902468

  • [Journal Article] Polymerized sp^2-sp^3 hybrid metallic phase of C_<60> as obtained via constant-pressure molecular dynamics2009

    • Author(s)
      Y. Yamagami and S. Saito
    • Journal Title

      Phys. Rev.

      Volume: B 79 Pages: 045425-1-045425-7

    • DOI

      DOI:10.1103/PhysRevB.79.045425

  • [Journal Article] Electronic structures and three-dimensional effects of boron-doped carbon nanotubes2008

    • Author(s)
      T. Koretsune and S. Saito
    • Journal Title

      Sci. Technol. Adv. Mater.

      Volume: 9 Pages: 044203-1-044203-4

    • DOI

      DOI:10.1088/1468-6996/9/4/044203

  • [Journal Article] Unifying Chemical Bonding Models for Boranes2008

    • Author(s)
      M.-H. Du, S. Saito, and S. B. Zhang
    • Journal Title

      in Nuclear Radiation Detection Materials, edited by A. Burger, L. Franks, D. L. Perry, M. Schieber (Mater. Res. Soc. Symp. Proc. Volume 1038, Warrendale, PA, (2008)

      Pages: 1038-O05-07

    • DOI

      10.1557/PROC-1038-O05-07

  • [Journal Article] A new crystalline phase of four-fold coordinated silicon and germanium2008

    • Author(s)
      Y. Fujimoto, T. Koretsune, S. Saito, T. Miyake and A. Oshiyama
    • Journal Title

      New Journal of Physics

      Volume: 10 Pages: 083001-1-083001-8

    • DOI

      DOI:10.1088/1367-2630/10/8/083001

  • [Journal Article] Quantum Theories for Carbon Nanotubes2008

    • Author(s)
      S. Saito
    • Journal Title

      Carbon Nanotubes: Quantum Cylinders of Graphene, edited by S. Saito and A. Zettl (Elsevier, Amsterdam, 2008)

      Pages: 29

    • DOI

      10.1016/S1572-0934(08)00002-4

  • [Journal Article] Superconductivity in Thin Films of Boron-Doped Carbon Nanotubes2008

    • Author(s)
      N. Murata, J. Haruyama, J. Reppert, A.M. Rao, T. Koretsune, S. Saito, M. Matsudaira and Y. Yagi
    • Journal Title

      Phys. Rev. Lett.

      Volume: 101 Pages: 027002-1-027002-4

    • DOI

      DOI:10.1103/PhysRevLett.101.027002

  • [Journal Article] Electronic structure of boron-doped carbon nanotube2008

    • Author(s)
      T. Koretsune and S. Saito
    • Journal Title

      Physical Review

      Volume: B 77 Pages: 165417-1-165417-5

    • DOI

      DOI:10.1103/PhysRevB.77.165417

  • [Journal Article] Theory of the electronic structure of alternating MgB_2 and graphene layered structures2008

    • Author(s)
      P. Zhang, S. Saito, S. G. Louie, and M. L. Cohen
    • Journal Title

      Physical Review

      Volume: B 77 Pages: 052501-1-052501-4

    • DOI

      DOI:10.1103/PhysRevB.77.052501

  • [Journal Article] Geometries, stabilities, and reactions of carbon clusters: Towards a microscopic theory of fullerene formation2008

    • Author(s)
      Y. Ueno and S. Saito
    • Journal Title

      Physical Review

      Volume: B 77 Pages: 085403-1-085403-11

    • DOI

      DOI:10.1103/PhysRevB.77.085403

  • [Journal Article] Reactivities of C_<60> and C_<70>2007

    • Author(s)
      Y. Ueno and S. Saito
    • Journal Title

      Physica

      Volume: E 40 Pages: 285-288

    • DOI

      10.1016/j.physe.2007.06.030

  • [Journal Article] Energetics, Electronic Properties, and Geometries of B-Doped Diamond: A First-Principles Study2007

    • Author(s)
      S. Saito, T. Maeda, and T. Miyake
    • Journal Title

      in "Diamond Electronics - Fundamentals to Applications", edited by P. Bergonzo, R. Gat, R. B. Jackman, and C. E. Nebel (Mater. Res. Soc. Symp. Proc. 956, Warrendale, PA, 2007)

      Volume: J14-03

    • DOI

      10.1557/PROC-0956-J14-03

  • [Journal Article] Electronic Structure and Energetics of MgB2 Nanotube2007

    • Author(s)
      S. Saito, S. G. Louie, and M. L. Cohen
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 76 Pages: 043707-1-043707-4

    • DOI

      DOI:10.1143/JPSJ.76.043707

  • [Journal Article] Site selectivities of alkali ions in CsRb2C60 and Cs2RbC60 superconductors2007

    • Author(s)
      S. Saito, S. G. Louie, and M. L. Cohen
    • Journal Title

      Solid State Commun.

      Volume: 142 Pages: 186-189

    • DOI

      10.1016/j.ssc.2007.02.012

  • [Presentation] Growth from carbon clusters to fullerenes and nanotubes: A molecular-dynamics study2012

    • Author(s)
      S. Saito
    • Organizer
      First International Workshop on Computer Simulations of Thermally Excited Molecules and Materials by First Principles
    • Place of Presentation
      Nagoya
    • Year and Date
      2012-03-10
  • [Presentation] Energetics and Electronic Properties of Carbon Nanotubes and Carbon Nanostructures2011

    • Author(s)
      S. Saito
    • Organizer
      Workshop on Carbon Nanotube in Commemoration of the 20th Anniversary of its Discovery
    • Place of Presentation
      Tokyo
    • Year and Date
      2011-12-13
  • [Presentation] Electronic Properties and Materials Design of Graphene and Nanotube-Based Systems2011

    • Author(s)
      S. Saito
    • Organizer
      A3 Symposium of Emerging Materials: Nanomaterials for energy and environments
    • Place of Presentation
      Urumqi, China
    • Year and Date
      2011-10-14
  • [Presentation] A hiral and achiral carbon nanotubes: A helical-symmetry density-functional study2011

    • Author(s)
      S. Saito
    • Organizer
      YIPQS Long-term Workshop (DCEN2011): Dynamics and Correlations in Exotic Nuclei
    • Place of Presentation
      Kyoto
    • Year and Date
      2011-09-26
  • [Presentation] Pressure-Induced Structural Phase Transitions of Fullerenes and Nanotubes: A Constant Pressure Molecular-Dynamics Study2011

    • Author(s)
      S. Saito
    • Organizer
      Study of Matter at Extreme Conitions 2011
    • Place of Presentation
      Miami
    • Year and Date
      2011-04-01
  • [Presentation] Energetics and Electronic Properties of Carbon and Boron-Nitride Nanostructures2011

    • Author(s)
      S. Saito
    • Organizer
      International Symposium "Nanoscience and Quantum Physics 2011"
    • Place of Presentation
      Tokyo
    • Year and Date
      2011-01-27
  • [Presentation] グラフェンの電子物性と半導体化2010

    • Author(s)
      斎藤晋
    • Organizer
      第24回ダイヤモンドシンポジウム
    • Place of Presentation
      東京
    • Year and Date
      2010-11-18
  • [Presentation] Electronic States, Energetics, and Structural Phase Transformation of Nanostructured Carbon Materials and Compounds2010

    • Author(s)
      S. Saito
    • Organizer
      International Workshop on Elements Strategy and Technology for Materials Innovation (ESTMI 2010)
    • Place of Presentation
      Yokohama
    • Year and Date
      2010-11-12
  • [Presentation] Band-gap engineering of carbon nanotubes and Nanostructured graphene semiconductors2010

    • Author(s)
      S. Saito
    • Organizer
      First A3 (China, Japan, and Korea) Symposium on Emergin Materials: Nancarbons and Nanowires for Energy
    • Place of Presentation
      Chonju, Korea
    • Year and Date
      2010-11-08
  • [Presentation] Electronic Structures of Boron- or Nitrogen-doped Carbon Nanotubes2010

    • Author(s)
      T. Koretsune and S. Saito
    • Organizer
      International Conference on Superconductivity and Magnetism (ICSM2010)
    • Place of Presentation
      Antalya, Turkey
    • Year and Date
      2010-04-25
  • [Presentation] Detailed and Systematic Study of Geometries, Energetics, and Electronic Properties of Thin Carbon Nanotubes2009

    • Author(s)
      S. Saito
    • Organizer
      6th Korea-Japan Symposium on Carbon Nanotube
    • Place of Presentation
      Ginowan
    • Year and Date
      2009-10-25
  • [Presentation] Abundance of C60 revisited: A microscopic formation process of fullerenes2009

    • Author(s)
      S. Saito
    • Organizer
      CREST International Symposium on Theory and Simulations of Complex Molecular Systems
    • Place of Presentation
      Kyoto
    • Year and Date
      2009-07-19
  • [Presentation] Nanostructured Carbon as a Superatom: From High-Tc Superconductor to Carbon Nanoelectronics2009

    • Author(s)
      S. Saito
    • Organizer
      3rd International Conference on Science and Technology for Advanced Ceramics (STAC3)
    • Place of Presentation
      Yokohama
    • Year and Date
      2009-06-17
  • [Presentation] Electronic and Geometrical Properties of Carbon Nanotubes: A First- Principles Study2009

    • Author(s)
      S. Saito
    • Organizer
      Joint session of the 3rd Workshop on Nanotube Optics and Nanospectrocopy (WONTON'09) and International Symposium on Carbon Nanotube Nanoelectronics (CNTNE 2009)
    • Place of Presentation
      Matsushima
    • Year and Date
      2009-06-10
  • [Presentation] Energetics and Electronic Properties of Doped Carbon Nanotubes2009

    • Author(s)
      S. Saito
    • Organizer
      CECAM/Psi-k Workshop on Computational Studies of Defects in Nanoscale Carbon Materials
    • Place of Presentation
      Lausanne
    • Year and Date
      2009-05-11
  • [Presentation] Quasipartile States in Nanostructured Materials2009

    • Author(s)
      S. Saito
    • Organizer
      Frontiers in Condensed Matter Physics and Nanoscience: A Symposium in Honor of the 60th Birthday of Steven G., Louie
    • Place of Presentation
      Berkeley
    • Year and Date
      2009-03-22
  • [Presentation] Electronic properties of pristine and doped carbon nanotubes2009

    • Author(s)
      S. Saito
    • Organizer
      International Winterschool on Electronic Properties of Novel Materials: Molecular Nanostructures
    • Place of Presentation
      Kirchberg, Austria
    • Year and Date
      2009-03-08
  • [Presentation] Impurity States in Semiconductor Carbon Nanotubes2008

    • Author(s)
      S. Saito
    • Organizer
      5th Japan Korea Symposium on Carbon Nanotube
    • Place of Presentation
      Busan
    • Year and Date
      2008-11-10
  • [Presentation] デバイス応用に向けたナノチューブと関連物質の電子構造予測2008

    • Author(s)
      斎藤晋
    • Organizer
      応用物理学会2008年秋の学術講演会シンポジウム「カーボンナノチューブナノエレクトロニクス」
    • Place of Presentation
      中部大学(春日井市)
    • Year and Date
      2008-09-02
  • [Presentation] Electronic Structure and Structural Phase Transformation of Nanostructured Materials2007

    • Author(s)
      S. Saito
    • Organizer
      Yukawa International Seminar 2007
    • Place of Presentation
      Kyoto
    • Year and Date
      2007-11-12
  • [Presentation] Predicting and DesigningNew Nanotube-Based Materials2007

    • Author(s)
      S. Saito
    • Organizer
      4th Japan Korea Symposium on Carbon Nanotube
    • Place of Presentation
      Kyoto
    • Year and Date
      2007-10-29
  • [Book] Carbon Nanotubes: Quantum Cylinders of Graphene2008

    • Author(s)
      S. Saito and A. Zettl
    • Total Pages
      215
    • Publisher
      Elsevier

URL: 

Published: 2013-07-31  

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