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Cluster growth and deposition processes and novel properties by hybrid model

Research Project

Project/Area Number 16310080
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanomaterials/Nanobioscience
Research InstitutionTohoku University

Principal Investigator

TAKAHASHI Masae  Tohoku University, Institute for Materials Research, Associate Professor, 金属材料研究所, 助手 (80183854)

Co-Investigator(Kenkyū-buntansha) KAWAZOE Yoshiyuki  Tohoku University, Institute for Materials Research, Professor (30091672)
MIZUSEKI Hiroshi  Tohoku University, Institute for Materials Research, Associate Professor (00271966)
NISHIMATSU Takeshi  Tohoku University, Institute for Materials Research, Research Associate (70323095)
SAHARA Ryoji  Tohoku University, Institute for Materials Research, Research Associate (30323075)
BELOSLUDOV R.V.  Tohoku University, Institute for Materials Research, Research Associate (10396517)
SLUITER MARCEL  東北大学, 金属材料研究所, 助教授 (70292266)
余 京智  東北大学, 金属材料研究所, 助教授 (10261512)
Project Period (FY) 2004 – 2006
Project Status Completed (Fiscal Year 2006)
Budget Amount *help
¥15,700,000 (Direct Cost: ¥15,700,000)
Fiscal Year 2006: ¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2005: ¥4,800,000 (Direct Cost: ¥4,800,000)
Fiscal Year 2004: ¥7,400,000 (Direct Cost: ¥7,400,000)
Keywordssilicon particle / n-electron materials / cluster growth / direct simulation Monte Carlo / rarefied gas / first principles calculations / hybrid model / silicon polymer / 階層化モデル / 金属内包シリコンクリスター / 機能性薄膜
Research Abstract

Recently, cluster deposition methods have been intensely studied as a means to create systems with precisely tailored properties, leading to the suggestion to use such techniques as novel ways to manufacture high-density magnetic recording media. In simulation schemes the gas flow is treated as either a continuum or a molecular flow. Theoretically, continuum (fluid) approximations of the transport equations begin to break down at low pressure. A method to treat the large Knudsen number region is the so-called Direct Simulation Monte Carlo (DSMC) method which gives a solution to the Boltzmann equation without any assumptions on the form of the distribution function. In the present study a new simulation method based on a combination of DSMC and a cluster collision model was introduced to examine the effect of experimental conditions in cluster beam growth. We simulated the behavior of clusters and inert gas atoms in the flight path under different experimental conditions. Moreover, we investigated the structures of neutral and anionic hydrogen-terminated oligomers (H-Sin-H : n ) 2,4,6,8) and siliconsix-membered rings (c-Si6) using quantum-chemical methods to find stable planar polysiliconchains and aromatic silicon six-membered rings.

Report

(4 results)
  • 2006 Annual Research Report   Final Research Report Summary
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • Research Products

    (34 results)

All 2006 2005 2004

All Journal Article (34 results)

  • [Journal Article] Excited State Properties and Quadratic Optical Nonlinearities in Charged Organic Chromophores : Theoretical Analysis2006

    • Author(s)
      T.M.Inerbaev, S.Saito, R.V.Belosludov, H.Mizuseki, M.Takahashi, Y.Kawazoe
    • Journal Title

      J. Chem. Phys 125

      Pages: 234702-234702

    • NAID

      120002338314

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical Investigation of Stable Structures of Ge_6 Clusters with Various Negative Charges2006

    • Author(s)
      H.Kikuchi, M.Takahashi, Y.Kawazoe
    • Journal Title

      Mater. Trans. 47

      Pages: 2624-2628

    • NAID

      10019485225

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First Excited State Properties and Static Hyperpolarizability of Ruthenium(II) Ammine Complexes2006

    • Author(s)
      T.M.Inerbaev, R.V.Belosludov, H.Mizuseki, M.Takahashi, Y.Kawazoe
    • Journal Title

      J. Chem. Theory and Comput. 2

      Pages: 1325-1334

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical Proposal of Planar Silicon Oligomer and Silicon Benzene2006

    • Author(s)
      M.Takahashi, Y.Kawazoe
    • Journal Title

      Comput. Mater. Sci. 36

      Pages: 30-35

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ab initio Quantum Chemical Investigation of Several Isomers of Anionic Si_62006

    • Author(s)
      M.Takahashi, Y.Kawazoe
    • Journal Title

      Chem. Phys. Lett. 418

      Pages: 475-480

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Low-frequency Vibrations of Crystalline alpha,alpha-trehalose Dihydrate2006

    • Author(s)
      M.Takahashi, Y.Kawazoe, Y.Ishikawa, H.Ito
    • Journal Title

      Chem. Phys. Lett 429

      Pages: 371-377

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Excited State Properties and Quadratic Optical Nonlinearities in Charged Organic Chromophores : Theoretical Analysis2006

    • Author(s)
      T.M.Inerbaev, S.Saito, R.V.Belosludov, H.Mizuseki, M.Takahashi, Y.Kawazoe
    • Journal Title

      J.Chem.Phys. 125

      Pages: 234702-234702

    • NAID

      120002338314

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical Investigation of Stable Structures of Ge6 Clusters with Various Negative Charges2006

    • Author(s)
      H.Kikuchi, M.Takahashi, Y.Kawazoe
    • Journal Title

      Mater.Trans. 47

      Pages: 2624-2628

    • NAID

      130004452946

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First Excited State Properties and Static Hyperpolarizability of Ruthenium(II) Ammine Complexes2006

    • Author(s)
      T.M.Inerbaev, R.V.Belosludov, H.Mizuseki, M.Takahashi, Y.Kawazoe
    • Journal Title

      J.Chem.Theory and Comput. 2

      Pages: 1325-1334

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical Proposal of Planar Silicon Oligomer and Silicon Benzene2006

    • Author(s)
      M.Takahashi, Y.Kawazoe
    • Journal Title

      Comput.Mater.Sci. 36

      Pages: 30-35

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ab initio Quantum Chemical Investigation of Several Isomers of Anionic Sis2006

    • Author(s)
      M.Takahashi, Y.Kawazoe
    • Journal Title

      Chem.Phys.Lett. 418

      Pages: 475-480

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Low-frequency Vibrations of Crystalline alpha, alpha-trehalose Dihydrate2006

    • Author(s)
      M.Takahashi, Y.Kawazoe, Y.Ishikawa, H.Ito
    • Journal Title

      Chem.Phys.Lett. 429

      Pages: 371-377

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical investigation of stable structures of Ge-6 clusters with various negative charges2006

    • Author(s)
      Kikuchi H
    • Journal Title

      MATERIALS TRANSACTIONS 47 (11)

      Pages: 2624-2628

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical proposal of planar silicon oligomer and silicon benzene2006

    • Author(s)
      Takahashi M
    • Journal Title

      COMPUTATIONAL MATERIALS SCIENCE 36 (1-2)

      Pages: 30-35

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Ab initio calculations of the stability of a vacancy in N clusters and correlation with melting2006

    • Author(s)
      M.Itoh
    • Journal Title

      Phys.Rev. B73

      Pages: 35425-35425

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical study on planar anionic polysilicon chains and cyclic Si_6 anions with D_<6h> symmetry2005

    • Author(s)
      M.Takahashi, Y.Kawazoe
    • Journal Title

      Organometallics 24

      Pages: 2433-2440

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Atomic and Electronic Structures of Neutral and Cation Sn_n (n=2-20) Clusters : A Comparative Theoretical Study with Different Exchange-correlation Functionals2005

    • Author(s)
      C.Majumder, V.Kumar, H.Mizuseki, Y.Kawazoe
    • Journal Title

      Phys. Rev. B 71

      Pages: 35401-35401

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical study on planar anionic polysilicon chains and cyclic Sis anions with D6h symmetry2005

    • Author(s)
      M.Takahashi, Y.Kawazoe
    • Journal Title

      Organometallics 24

      Pages: 2433-2440

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Atomic and Electronic Structures of Neutral and Cation Snn (n=2-20) Clusters : A Comparative Theoretical Study with Different Exchange-correlation Functionals2005

    • Author(s)
      C.Majumder, V.Kumar, H.Mizuseki, Y.Kawazoe
    • Journal Title

      Phys.Rev.B 71

      Pages: 35401-35401

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ab initio study of magnetism in palladium clusters supported on (110) surface of TiO2 rutile2005

    • Author(s)
      P.Murugan
    • Journal Title

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B19

      Pages: 2544-2549

    • Related Report
      2005 Annual Research Report
  • [Journal Article] First-principles study of the onset of noncollinearity in Mn-n clusters : Magnetic arrangements in Mn-5 and Mn-62005

    • Author(s)
      T.Morisato
    • Journal Title

      Phys.Rev. B72

      Pages: 14435-14435

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Invariance of truncated cluster expansions for first-principles alloy thermodynamics2005

    • Author(s)
      MHF Sluiter
    • Journal Title

      Phys.Rev. B71

      Pages: 212201-212201

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Ab initio quantum chemical investigation of several isomers of anionic Si62005

    • Author(s)
      M.Takahashi
    • Journal Title

      Chem.Phys.Lett. 418

      Pages: 475-480

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical study on planar anionic polysilicon chains and cyclic Si6 anions with D-6h symmetry2005

    • Author(s)
      M.Takahashi
    • Journal Title

      Organometallics 24

      Pages: 2433-2440

    • Related Report
      2005 Annual Research Report
  • [Journal Article] First-principles Study on the Electronic Structures of Icosahedral Ti_N (N = 13, 19, 43, 55) Clusters2004

    • Author(s)
      S.-Y.Wang, J.-Z.Yu, H.Mizuseki, J.-A.Yan, Y.Kawazoe, C.-Y.Wang
    • Journal Title

      J. Chem. Phys. 120

      Pages: 8463-8468

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics and Local Spin Magnetic Moment of Single 3,4d Impurities Encapsulated in an Icosahedral Au_<12> Cage2004

    • Author(s)
      S.-Y.Wang, J.-Z.Yu, H.Mizuseki, Q.Sun, C.-Y.Wang, Y.Kawazoe
    • Journal Title

      Phys. Rev. B 70

      Pages: 165413-165413

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principles Study on the Electronic Structures of Icosahedral TiN (N=13,19,43,55) Clusters2004

    • Author(s)
      S.-Y.Wang, J.-Z.Yu, H.Mizuseki, J.-A.Yan, Y.Kawazoe, C.-Y.Wang
    • Journal Title

      J.Chem.Phys. 120

      Pages: 8463-8468

    • NAID

      120002338309

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics and Local Spin Magnetic Moment of Single 3,4d Impurities Encapsulated in an Icosahedral AU12 Cage2004

    • Author(s)
      S.-Y.Wang, J.-Z.Yu, H.Mizuseki, Q.Sun, C.-Y.Wang, Y.Kawazoe
    • Journal Title

      Phys.Rev.B 70

      Pages: 165413-165413

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Exohedral Functionalization of the Icosahedral Cluster Si_<20>H_<20> : a Density Functional Theory Study2004

    • Author(s)
      Fabio Pichierri
    • Journal Title

      Chem.Phys.Lett. 383

      Pages: 544-548

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Smallest Magic Caged Clusters of Si, Ge, Sn and Pb by Encapsulation of Transition Metal Atom2004

    • Author(s)
      Vijay Kumar
    • Journal Title

      Nano Letters 4[4]

      Pages: 677-681

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Interaction of Magic Gold Cluster with Si_<60> Cage2004

    • Author(s)
      Q.Sun
    • Journal Title

      Eur.Phys.J.D 29

      Pages: 231-234

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Growth and Magic Behavior of Metal Encapsulated Silicon Clusters2004

    • Author(s)
      Hiroaki Kawamura
    • Journal Title

      Materials Transactions 45[5]

      Pages: 1429-1432

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Predictions of Novel Nanostructures of Silicon by Metal Encapsulation2004

    • Author(s)
      Vijay Kumar
    • Journal Title

      Computational Materials Science 30

      Pages: 260-268

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Water Adsorption on Ti-doped Silicon Clusters2004

    • Author(s)
      Hiroaki Kawamura
    • Journal Title

      Phys.Rev.B. 70[19]

      Pages: 1934021-1934024

    • Related Report
      2004 Annual Research Report

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Published: 2004-04-01   Modified: 2016-04-21  

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