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2004 Fiscal Year Final Research Report Summary

Prediction of Stable structure and properties for new silicon nanowire

Research Project

Project/Area Number 15510086
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanostructural science
Research InstitutionTohoku University

Principal Investigator

MARCEL Sluiter  Tohoku University, Institute for Materials Research, Associate Professor, 金属材料研究所, 助教授 (70292266)

Co-Investigator(Kenkyū-buntansha) KAWAZOE Yoshiyuki  Tohoku University, Institute for Materials Research, Professor, 金属材料研究所, 教授 (30091672)
MIZUSEKI Hiroshi  Tohoku University, Institute for Materials Research, Research Associate, 金属材料研究所, 助手 (00271966)
NISHIMATU Takeshi  Tohoku University, Institute for Materials Research, Research Associate, 金属材料研究所, 助手 (70323095)
SAHARA Ryoji  Tohoku University, Institute for Materials Research, Research Associate, 金属材料研究所, 助手 (30323075)
Project Period (FY) 2003 – 2004
Keywordsmetal encapsulated silicon fullerene / silicon nanotube / nanocluster / nanotechnology / nano structure / first principle calculations / material design / functional materials
Research Abstract

Recently, many experimental and theoretical studies for metal inclusion silicone cluster have been carried out. This situation caused by tungsten encapsulated silicon 12 have a hexagonal structure and very stable properties which obtained by Tukuba University's group using experimental and theoretical approaches. As a metal-silicon binary system, silicon clathrate is well known, which structure based on one metal covered by Si20, Si 24, Si28. In the present study, we performed an element dependence on physical properties and stabilities for the silicone-fullerene and a nano-structure based on their unite. Moreover, we predicted non-metal encapsulated silicon cluster stabilized by hydrogen terminated. We examined the most stable structure and physical properties for many metal element and binary metal system, then we got understandings for these materials. For instance, we calculated Zr and Ti encapsulated two silicone 16mers, as a pseudo-molecule. We confirmed Zr encapsulated silicon cluster can connect each other with bond length kept of 2.52 angstrom. Finally, we show metal-encapsulated silicon nanowire are stable. On the other hand, Ti silicon cluster have a week bond like a van der Waals, then the cluster can exist with cluster own properties. Namely, this result implies this cluster can be used as a materials for self-assembled method. Finally, we showed a feasibility that metal encapsulated silicon cluster which have a ferromagnetic properties can be used as material for nano-scale magnetic recording. Moreover, we investigated conductance properties for metal encapsulated silicon cluster by first principles calculations. We showed that these materials can be easily controlled from metal to semiconductor and half metal by their metal elements. We found a new expected property for using as spintronic materials in a field of magnetism.

  • Research Products

    (7 results)

All 2004

All Journal Article (7 results)

  • [Journal Article] Exohedral Functionalization of the Icosahedral Cluster Si_<20> H_<20> : a Density Functional Theory Study2004

    • Author(s)
      Fabio Pichierri, Vijay Kumar, Yoshiyuki Kawazoe
    • Journal Title

      Chem.Phys.Lett 383

      Pages: 544-548

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Smallest Magic Caged Clusters of Si, Ge, Sn and Pb by Encapsulation of Transition Metal Atom2004

    • Author(s)
      Vijay Kumar, Abhishek Kumar Singh, Yoshiyuki Kawazoe
    • Journal Title

      Nano Letters 4

      Pages: 677-681

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Interaction of Magic Gold Cluster with Si_<60> Cage2004

    • Author(s)
      Q.Sun, Q.Wang, Y.Kawazoe, P.Jena
    • Journal Title

      Eur.Phys. 29

      Pages: 231-234

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Growth and Magic Behavior of Metal Encapsulated Silicon Clusters2004

    • Author(s)
      Hiroaki Kawamura, Vijay Kumar, Yoshiyuki Kawazoe
    • Journal Title

      Materials Transactions 45

      Pages: 1429-1432

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Predictions of Novel Nanostructures of Silicon by Metal Encapsulation2004

    • Author(s)
      Vijay Kumar
    • Journal Title

      Computational Materials Science 30

      Pages: 260-268

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Water Adsorption on Ti-doped Silicon Clusters2004

    • Author(s)
      Hiroaki Kawamura, Vijay Kumar, Yoshiyuki Kawazoe
    • Journal Title

      Phys.Rev.B. 70

      Pages: 1934021-1934024

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Exohedral Functionalization of the Icosahedral Cluster Si_<20>H_<20> : a Density Functional Theory Study2004

    • Author(s)
      Fabio Pichierri, Vijay Kumar, Yoshiyuki Kawazoe
    • Journal Title

      Chem.Phys.Lett 383

      Pages: 544-548

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2006-07-11  

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