• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Theoretical Study on the Design of Materials and the Control of Chemical Reactivity Based On Quantum Mechanics

Research Project

Project/Area Number 11166232
Research Category

Grant-in-Aid for Scientific Research on Priority Areas (A)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionKyoto University

Principal Investigator

TACHIBANA Akitomo.  Craduate School of Engineering, Professor, 大学院・工学研究科, 教授 (40135463)

Project Period (FY) 1999 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥12,500,000 (Direct Cost: ¥12,500,000)
Fiscal Year 2001: ¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2000: ¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 1999: ¥5,500,000 (Direct Cost: ¥5,500,000)
KeywordsInterface quantum chemistry / Control of reactivity / Regional density functional theory / Irreversible thermodynamics / Quantum design / Quantum mechanical law of mass action / Mesoscopic / Eectric chemical potential inequality principle / 化学ポテンシャル非相等性原理 / 非平衡熱力学 / 量子化学 / 微分幾何学的動力学理論 / 量子力学的ホロノミー / 波束表示
Research Abstract

1. For quantum electrostatic systems composed of electrons and nuclei, it is clarified for 'the first time that the Hamiltonian of quantum electrodynamics (QED) derived from the viewpoint of "action through Medium," which is a ground for the relativity theory, gives new images of chemical interaction even in the non-relativistic limit. The conventional images of chemical interaction based on the viewpoint of "action at a distance" have been remade by our theory.
2. The gas-phase parasitic reaction in MR3/H2/NH3 (R=Me, Et; M=Al, Ga. In) systems in IXI-V nitride semiconductor crystal growth has been discussed by carrying out ab initio quantum chemical calculations. It is clearly shown that Al source gases enhance reactivity due to the strong M-tf coordination interaction for both of R = Me and Et. The substituent effect of alkyl groups ion the reactivity represents by means of the quantum energy densities, We have also investigated the epitaxial crystal growth of GaN for various surface o … More rientations.
3. The multi-reference configuration interaction (MRCI) calculations for small lithium and sodium clusters, and elucidate the interaction between atoms for various high-spin electronic states. The quantum energy densities depend extremely on the electronic state and represent the Characteristics of interaction clearly, and they also give new images of microscopic electronic stresses. It is found that the formation energies of sodium clusters is much smaller than that of the corresponding lithium clusters.
4. The wave-packet dynamics calculations in the quartet N2+ + 02 charge transfer (CT) system have been carried out by Beans of the Chebychev expansion Method, We have constructed the differentiate functions of PESs for the reactant and product states, which can be applied for the wave-packetdynamics calculations. Dependency of the CT reactivity on the vibrational excitation for N2+ has been investigated. The electron transfer processes and local electronic nature in the CT reaction have been discussed in terns of the quantum mechanical energy densities. Less

Report

(4 results)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • Research Products

    (30 results)

All Other

All Publications (30 results)

  • [Publications] A.Tachibana: "Electronic Energy Density in Chemical Reaction Systems"J. Chem. Phys.. 115. 3497-3518 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN"phys. stat. sol.. 188. 579-582 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "Quantum Chemical Study of Gas-Phase Reactions of Trimethylaluminium and Triethylaluminium with Ammonia in III-V Nitride Semiconductor Crystal Growth"J. Crystal Growth. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "High-Spin Electronic Interaction of Small Lithium and Sodium Cluster Formation in the Excited States"J. Chem. Phys.. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "Reviews in Modern Quantum Chemistry"World Scientific(in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "Electronic Energy Density in Chemical Reaction Systems"J. Chem. Phys.. 115. 3497-3518 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN"phys. Stat. Sol.. 188. 579-582 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "Quantam Chemical Study of Gas-Phase Reactions of Trimethylaluminium and Triethylaluminium with Ammonia in III-V Nitride Semiconductor Crystal Growth"J. Crystal Growth. in press.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "High-Spin Electronic Interaction of Small Lithium and Sodium Cluster Formation in the Excited States"J. Chem. Phys.. in press.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Tachibana: "Energy Density in Materials and Chemical Reaction Systems"Reviews in Modern Quantum Chemistry. in press.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Tachibana: "Electronic Energy Density in Chemical Reaction Systems"J.Chem.Phys.. 115. 3497-3518 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "First-Principle Theoretical Study on Epitaxial Crystal Growth of GaN"phys.stat.sol.. 188. 579-582 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "Quantum Chemical Study of Gas-Phase Reactions of Trimethylaluminium and Triethylaluminium with Ammonia in III-V Nitride Semiconductor Crystal Growth"J.Crystal Growth. (in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "High-Spin Electronic Interaction of Small Lithium and Sodium Cluster Formation in the Excited States"J.Chem.Phys.. (in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Tachibana: "Reviews in Modern Quantum Chemistry"World Scientific(in press).

    • Related Report
      2001 Annual Research Report
  • [Publications] Akitomo Tachibana: "Quantum Chemical Study of Aluminum CVD Reaction for Titanium Nitride (111) Surface with Terminal Fluorine"Journal of Molecular Structure (Theochem). 506(1-3). 273-286 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Ken Sakata: "Quantum-Chemical Study on the Reaction between GeF_4 and Si_2H_G"Chemical Physics Letters. 320(5-6). 527-534 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Osamu Makino: "Quantum Chemical Mechanism in Parasitic Reaction of AlGaN Alloys Formation"Applied Surface Science. 159-160. 374-379 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Koichi Nakamura: "Quantum Chemical Study of Parasitic Reaction in III-V Nitride Semiconductor Crystal Growth"Journal of Organometallic Chemistry. 611(1-2). 514-524 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Osamu Makino: "Theoretical Study of Penetration Reaction of Fluorine Atoms and Ions into Hydrogen-Terminated Si(111) Thin Film"Thin Solid Films. 374(2). 143-149 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Koichi Nakamura: "Regional Density Functional Theory for Crystal Growth in GaN"Journal of Crystal Growth. 221(1-4). 765-771 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Koichi Nakamura: "Proceedings of International Workshop out Nitride Semiconductors (IPAP Conference Series 1)"The Institute of Pure and Applied Physics. 4 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Akitomo TACHIBANA: "Chemical Potential Inequality Principle"Theoretical Chemistry Accounts. 102. 188-195 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Akitomo TACHIBANA: "Application of the Regional Density Functional Theory : the chemical potential lueguality in HeH^+ System"International Journal of Quantum Chemistry. 74. 669-679 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Toshihiro IWAI: "The Geometry and Mechanics of Multiparticle Systems"Auu. Inst. Henri Poincare. 70. 525-559 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Akitomo TACHIBANA: "A Simple Algorithm for Conservation of Invariants of Motion in Reaction Dynamics Calculations"Journal of Chemical Physics. 110. 2323-2331 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Akitomo TACHIBANA: "Quantum Chemical Study of Ion-Molecule Reactions in N^+_2 + O_2 System"Journal of Physical Chemistry. 103. 5749-5757 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Akitomo TACHIBANA: "Quantum Chemical Study of Low Pressure Gas Phase Cationic Polymerization Reactions in the System of Ti^+ and Isobutyrene"J. Mol. Structure (THEOCHEM). 461-462. 269-281 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Akitomo TACHIBANA: "The Transition State-A Theoretical Approach"Kodansha. 31 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Koichi NAKAMURA: "Advanced Metalization and Interconnect Systems for ULSI Applications in 1998"Materials Research Society. 12 (1999)

    • Related Report
      1999 Annual Research Report

URL: 

Published: 1999-04-01   Modified: 2018-03-28  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi