Summary of Research Project Results Under the JSPS FY2000
"Research for the future Program"



1.Research Institution Institute for Fundamental Chemistry
 
2.Research Area Physical and Engineering Science
 
3.Research Field Atomic-scale Surface and Interface Dynaics
 
4.Term of Project FY1996-FY2000
 
5.Project Number 96P00206
 
6.Title of Project Cooperative Research for the Creation and Elucidation of Novel Characteristics of Nano-size Molecular System

7.Projetct Leader
Name Institution,Department Title of Position
Tokio Yamabe Institute for Fundamental Chemistry Research Director

8.Core Members

Names Institution,Department Title of Position
Hiroyasu Sato Dept. of Chemistry, Mie University Professor
Katsumi Yoshino Dept. of Electronics, Osaka University Professor
Mitsuo Ishikawa Kurashiki Univ. of Arts and Sciences Professor

9.Cooperating Researchers

Names Institution,Department Title of Position
Hisayoshi Kobayashi Kurashiki Univ. of Arts and Sciences Professor
Kazunari Yoshizawa Dept. of Molecular Engineering, Kyoto Univ. Associate Professor
Satoru Nishio Dept. of Chemistry, Mie University Instructor

10.Summary of Research Results

We have carried out the preparation and characterization of new carbon materials as well as organosilicon materials that are expected to show novel electronic functions in future nano-sized molecular devices. Our theoretical and experimental studies led to the following results with respect to the surface and interface properties of these materials:
(1) We characterized a new carbon material prepared from isotropic pitch for lithium ion battery that exhibits the highest charge-discharge ability in the world. We theoretically elucidated the structure, the lithium ion distribution, and the dynamic behavior of lithium ions on the surface of the high-performance carbon material.
(2) To synthesize highly oriented uniform length of multi-walled carbon nanotubes, the control of the formation of nono-size metallic particle on the substrate and its dynamic behavior were found to be crucial, from which the best system were clarified. Based on these results large scale of carbon nanotube can be manufactured and new fields of applications will be developed.
(3) A novel method using laser ablation (LA) technique under selection of wavelength was established for preparation of ultra thin films consisting of nano-sized carbon and/or molecular system. In addition, the electrochemical doping mechanism of lithium ion into the carbon films obtained by LA was elucidated by in-situ Raman spectroscopy.
(4) The chemical reactions proceeding in the hydrogen-oxygen type fuel cell were investigated using Pt cluster models and the density functional method. The reaction mechanism was firstly understood in terms of five successive component reactions, and the migration of H atoms into Pt layers was found to have an important role for the activation energy of the overall reaction.
(5) The physical properties of silicon dendrymers and the reaction processes of various molecular systems including gas-solid and liquid-solid interfaces were elucidated on the basis of quantum chemistry.

11.Key Words

(1)Nano-structures、(2)Carbonaceous for Li-ion Battery、(3)Carbonaceous thin film
(4)Laser ablation、(5)Multi-layer carbon-nanotube、(6)Surface reaction of fuel cells
(7)Reaction on Si-surface、(8)Superconductivity of acenes、(9)Si-dendrimer

12.References

[Reference Articles]
Author Title of Article
Y. Yokomichi, et al. *Theoretical and Experimental Study on Metal-Loaded Zeolite Catalysis for Direct NOx Decomposition
Journal Volume Year Pages Concerned
Applied Catalysis B 28 2000 1-12

Author Title of Article
K. Yoshizawa, et al. *Formation of an Iron-Oxo Species upon Decomposition of Dinitrogen Oxide on a Model of Fe-ZSM-5 Zeolite
Journal Volume Year Pages Concerned
Bull. Chem. Soc. Jpn. 73 2000 29-36

Author Title of Article
T. Ohta, et al. *Synthesis, Structure, and H2O2-Dependent Catalytic Functions of Disulfide-Bridged Dicopper (I) and Related Thioether-Copper (I) and Thioether Copper (II) Complexes
Journal Volume Year Pages Concerned
Inorg. Chem. 39 2000 4358-4369

Author Title of Article
K. Yoshizawa, et al. The Role of Orbital Interactions in Determining the Interlayer Spaceing in Graphite Slabs
Journal Volume Year Pages Concerned
J. Am. Chem. Soc. 122 2000 11871-11875

Author Title of Article
K. Nakajima, et al. Theoretical Study of the Ground and Excited States of Silicon Clusters Si8Hx
Journal Volume Year Pages Concerned
J. Appl. Chem. 88 2000 4340-4346

Author Title of Article
T. Kato, et al. Role of Vibronic Interactions in the Electronic Properties of a Silicon Cluster, (SiH)8
Journal Volume Year Pages Concerned
J. Chem. Phys. 113 2000 2188-2198

Author Title of Article
N. Okuyama-Yoshida, et al. *Structure Optimization via Free Energy Gradient Method: Application to Glycine Zwitterion in Aqueous Solution
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J. Chem. Phys. 113 2000 3519-3524

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S. Wang, et al. A New Carbonaceous Material with Large Capacity and High Efficiency for Rechargeable Li-Ion Batteries
Journal Volume Year Pages Concerned
J. Electrochem. Soc. 147 2000 2498-2502

Author Title of Article
A. Hasegawa, et al. Crystal Orbital Overlap Population Analysis of the Capacity Fading of Metal-Substituted Spinel Lithium Manganate LiMn2O4
Journal Volume Year Pages Concerned
J. Electrochem. Soc. 147 2000 4052-4057

Author Title of Article
S. -Y. Kang, et al. *Ab Initio Study on the Structure and Reactivity of 1, 4-Disilabenzene
Journal Volume Year Pages Concerned
J. Organomet. Chem. 611 2000 12-19

Author Title of Article
T. Yamabe, et al. Vibronic Coupling and Jahn-Teller Effects in Negatively Charged Corannulene
Journal Volume Year Pages Concerned
J. Phys. Chem. A 104 2000 589-595

Author Title of Article
T. Sato, et al. *Electronic and Vibrational Structures of Corannulene Anions
Journal Volume Year Pages Concerned
J. Phys. Chem. A 104 2000 130-137

Author Title of Article
K. Yoshizawa, et al. *Femtosecond Dynamics of the Methane-Methanol and Benzene-Phenol Conversions by an iron-Oxo Species
Journal Volume Year Pages Concerned
J. Phys. Chem. A 104 2000 2552-2561

Author Title of Article
K. Yoshizawa, et al. Direct Methane-Methanol and Benzene-Phenol Conversions on Fe-ZSM-5 Zeolite: Theoretical Predictions on the Reaction Pathways and Energetics
Journal Volume Year Pages Concerned
J. Phys. Chem. B 104 2000 734-740

Author Title of Article
Y. Shimizu, et al. Dynamical Process of Creation and Annihilation of n-Membered (n=5, 6, 7) Rings in a Random Carbon Cluster under Isothermal Condition
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 441-444

Author Title of Article
T. Yamabe, et al. Lithium Insertion in Polycyclic Aromatic Hydrocarbons
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 451-456

Author Title of Article
T. Kato, et al. Superconductivity in Acene Anions
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 467-472

Author Title of Article
T. Kato, et al. Possible Dissociative Adsorption of CH3OH on Si(100)-2x1 Surface
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 473-479

Author Title of Article
T. Yamabe, et al. Electronic Structures and Transport Properties of Carbon Nanotube
Journal Volume Year Pages Concerned
Syn. Met. 117 2000 61-65

Author Title of Article
H. Sato, et al. Effect of Added Co on the Laser Ablation of 3, 4, 9, 10-perylenetetracarboxylic Dianhydride
Journal Volume Year Pages Concerned
Appl. Surf. Sci. 168 2000 273-275

Author Title of Article
S. Nishio, et al. Preparation of Polyperinaphthalene Films by Laser Ablation of PTCDA/Metal Target
Journal Volume Year Pages Concerned
J. Photopolym. Sci. Tech. 13 2000 163-166

Author Title of Article
S. Nishio, et al. Preparation of Polyperinaphthalenic Organic Semiconductor Thin Films by Excimer Laser Ablation and Application to Anode Electrodes for Ultra Thin Rechargeable Li Lon Batteries
Journal Volume Year Pages Concerned
Proceedings of the SPIE 3933 2000 487-495

Author Title of Article
S. Nishio, et al. Preparation of Conducting Polymer Thin Films by UV Laser-assisted Deposition
Journal Volume Year Pages Concerned
Proceedings of the SPIE 4088 2000 315-318

Author Title of Article
S. Nishio, et al. Preparation of Polyperinaphthalenic Polycyclic Aromatic Hydrocarbon Thin Films by Excimer Laser Ablation for Anode Electrodes for Ultra Thin Rechargeable Li Ion Batteries
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 451-456

Author Title of Article
T. Sonoda, et al. Optical Properties of Self-Assembled Thin-Film of Poly(p-Phenylene Vinylene)s and its Application to Light-Emitting Devices with Microring Geometrv
Journal Volume Year Pages Concerned
Appl. Phys. Lett. 76 2000 3227-3229

Author Title of Article
H. Take, et al. Electrical and Electrochemical Properties of Fly Ash and Effect of Pyrolysis
Journal Volume Year Pages Concerned
J. Appl. Phys. 87 2000 7316-7319

Author Title of Article
K. Yoshino, et al. Optical Properties of Substituted Phthalocyanine Rare-Earth Metal Complexes
Journal Volume Year Pages Concerned
J. Appl. Phys. 88 2000 7137-7143

Author Title of Article
H. Kajii, et al. *Optical and Electronic Properties of Opal Carbon Replica and Effect of Pyrolysis
Journal Volume Year Pages Concerned
J. Appl. Phys. 88 2000 758-763

Author Title of Article
H. Kajii, et al. Electronic Energy State of a Periodic Porous Nanoscale Graphite
Journal Volume Year Pages Concerned
J. Phys. D: Appl. Phys. 33 2000 3146-3151

Author Title of Article
H. Kajii, et al. Electronic Properties of Porous Graphite with Periodic Nanostructure
Journal Volume Year Pages Concerned
J. Soc. Electrical Materials Engineering 9 2000 22-27

Author Title of Article
A. Fujii, et al. Preparation, Optical Properties and Yellow electroluminescnece of Water-Soluble Poly(p-phenylenevinylene)
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 L249-L252

Author Title of Article
W. Feng, et al. Properties of Conducting Polymer-Dye Composite and Photovoltaic Characteristics of Junction Devices
Journal Volume Year Pages Concerned
Jpn. J. Appl. Phys. 39 2000 4978-4981

Author Title of Article
S. B. Lee, et al. Extrinsic Photoconductivity in Poly(3-Dodecylthiophene) Sandwich Cells
Journal Volume Year Pages Concerned
Phys. Rev. B 61 2000 2151-2158

Author Title of Article
R. Hidayat, et al. Time-Resolved Study of Luminescence in Highly Luminescent Distributed Polyacetylene and Its Blend with Poorly Luminescent Monosubstituted Polyacetylene
Journal Volume Year Pages Concerned
Phys. Rev. B 61 2000 10167-10173

Author Title of Article
T. Katayama, et al. Preparation of Multiwalled Carbon Nanotubes by Thermal Chemical Vapor Depositin Using Hydrocarbon Compounds Containing Metal Atoms as Starting Materials on Various Substrates
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 457-466

Author Title of Article
S. B. Lee, et al. Preparation and Photoresponse of Carbon Nanotube/Fullerene/Conducting Polymer Systems
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 481-486

Author Title of Article
H. Araki, et al. Field Emission from Multiwalled Carbon Nanotube Arrays Grown on Quarts Plates with Metal Film Contact by Thermal Chemical Vapor Deposition Utilizing Metal Phthalocvanine
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 487-490

Author Title of Article
H. Tang, et al. *Strong Fluorecence of Nano-size Star-like Molecules
Journal Volume Year Pages Concerned
J. Chem. Soc. Perkin Trans. 2 2000 1976-1979

Author Title of Article
A. Naka, et al. *Silicon-Carbon Unsaturated Compounds. 62. Reactions of Silenes Produced Thermally from Pivaloyl-and Adamantovltris(trimethvlsilvl)silane with Mono(silvl)acetvlenes
Journal Volume Year Pages Concerned
J. Organometal. Chem. 611 2000 248-255

Author Title of Article
S. -Y. Kang, et al. *An Ab Initio Study on the Structure and Reactivity of 1, 4-disilabenzene
Journal Volume Year Pages Concerned
J. Organometal. Chem. 611 2000 280-287

Author Title of Article
T. Miura, et al. *Density Functional Study of Ethylene Hydrogenation on Pt(111) Surface
Journal Volume Year Pages Concerned
J. Phys. Chem. B 104 2000 6809-6814

Author Title of Article
M. Ishikawa, et al. Synthesis and Some Properties of Nanosize Starlike Silicon Compounds
Journal Volume Year Pages Concerned
Organometallics 19 2000 2406-2407

Author Title of Article
A. Naka, et al. Silicon-Carbon Unsaturated Compounds. 63. The Formation of Silacyclopropenes from Thermal Reactions of Acylpolysillanes with Bis(silvl)acetvlene
Journal Volume Year Pages Concerned
Orgnometallics 19 2000 4921-4924

Author Title of Article
H. Kobayashi A Density Functional Study on Fuel Cell Reactions and Geometrical and Electronic Structures of Silicon Dentrimers
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 437-440

Author Title of Article
M. Ishikawa, et al. Synthesis and Some Properties of Nanosize Starlike Silicon Compounds, Tris[(tert-butyldimethylsilyl)oligothienylenedimethylsilyl]methylsilane
Journal Volume Year Pages Concerned
Proc. of the 5th Symp. on Atomic-Scale Surface and Interface Dynamics March 1-2, Tokyo No.12 2000 491-494

Author Title of Article
T. Saito, etl al. Magnetic Susceptibility of the One-Dimensional Polymeric Phase of RbC60
Journal Volume Year Pages Concerned
Phys. Rev. B 61 2000 16091-16096

Author Title of Article
T. Saito, et al. Electronic Structures of Transition Metal-C60 Coordination Polymers (n6-C60)nMn(M=Sc, Ti, V, or Cr)
Journal Volume Year Pages Concerned
Syn. Met. 108 2000 67-73

Author Title of Article
T. Saito, et al. Chain-Orientation Dependence of Electronic Structure of RbC60 Crystal
Journal Volume Year Pages Concerned
Syn. Met. 113 2000 45-51

Author Title of Article
M. Taniguchi, et al. *Theoretical Estimation of the Electron-Molecular Vibration Coupling in Several Organic Donor Molecules
Journal Volume Year Pages Concerned
Solid State Commun. 114 2000 75-79

Author Title of Article
K. Tanaka, et al. An Instability of Condition for the Hartree-Fock Solution of the Infinite One-Dimensional System with Two-Crossing Bands. I. Singlet Instability Check of Metallic Carbon Nanotube
Journal Volume Year Pages Concerned
Int. J. Quant. Chem. 76 2000 1072-1075

Author Title of Article
A. Ito, et al. The Tetraaza[1. 1. 1. 1]m, p, m, p-cyclophane Dication: A Triplet Diradical Having Two m-Phenylenediamine Radical Cations Linked by Twisted Benzenes
Journal Volume Year Pages Concerned
Angew. Chem. Int. Ed.   2001 in press

Author Title of Article
X. Xu, et al. NH3 Dissociative Adsoprtion on Si(100)-(2X1) Surface: A B3LYP Quantum Chemical Cluster Model Study
Journal Volume Year Pages Concerned
Bull. Chem. Soc. Jpn.   2001 in press

Author Title of Article
S. B. Lee, et al. Electronic Transport Properties of CVD-Grown Multi-Wall Carbon Nanotubes-Conjugated Polymer Composite
Journal Volume Year Pages Concerned
J. Appl. Phys.   2001 in press

Author Title of Article
A. Hasegawa, et al. Total Overlap Population Analysis for Cyclic Capacity of Metal-Substituted-Spinel Lithium Manganate LiMn2O4 for Positive Electrode Material of Lithium Ion Rechargeable Battery
Journal Volume Year Pages Concerned
J. Electrochem. Soc.   2001 in press

Author Title of Article
T. Wada, et al. Density Functional Studies on Mixed-Metal Binuclear Carbonyl Ions MCr (CO)n+ obtained by Laser Ablation-Molecular Beam Method
Journal Volume Year Pages Concerned
J. Mol. Struct. (THEOCHEM)   2001 in press

Author Title of Article
X. Xu, et al. NH3 Dissociative Adsorption on Si(100)-(2x1) Surface: A B3LYP Quantum Chemical Cluster Model Study
Journal Volume Year Pages Concerned
J. Phys. Chem.   2001 in press

Author Title of Article
A. Naka, et al. Regiochemistry of Disilanylene-Containing Cyclic Compounds. Palladium-and Platinum-Catalyzed Reaction of 1, 1-Dimethy1-2, 2-dipheny1-1, 2- disilacyclopentane
Journal Volume Year Pages Concerned
Organometallics 20 2001 1695-1698

Author Title of Article
M. Ishikawa, et al. Synthesis and Stereochemistry of Cis- and Trans-3, 4-Benzo-1, 2- di(tert-butyl)-1, 2-dimethyl-1, 2-disilacyclobutene
Journal Volume Year Pages Concerned
Organometallics 20 2001 1056-1061

Author Title of Article
A. Naka, et al. Stereochemistry of Disilanylene-Containing Cyclic Compounds. Synthesis and Reactions of cis- and trans-1, 2-Dimethyl-1, 2-diphenyl-1, 2- disilacyclopentanes
Journal Volume Year Pages Concerned
Organometallics 20 2001 1204-1209

Author Title of Article
S. Nishio, et al. Characterization of Polyperinaphthalenic Organic Semiconductor Thin Films Prepared by Excimer Laser Ablation and Application to Anode Electrodes for Ultra Thin Rechargeable Li Ion Batteries
Journal Volume Year Pages Concerned
Proceedings of SPIE   2001 in press

Author Title of Article
T. Kato, et al. Vibronic Interactions and Jahn-Teller Effects in π-conjugated Systems
Journal Volume Year Pages Concerned
Syn. Met.   2001 in press

Author Title of Article
S. Nishio, et al. Preparation of Polyperinaphthalene Thin Films by Excimer Laser Ablation
Journal Volume Year Pages Concerned
Syn. Met.   2001 in press

Author Title of Article
T. Kato, et al. Vibronic Interaction in a Copper Oxide Cluster
Journal Volume Year Pages Concerned
J. Chem. Phys.     submitted

Author Title of Article
S. Nishio, et al. Laser Ablation at 308nm for the Mixture Target of 3, 4, 9, 10- Perylenetetracarboxylic Dianhydride (PTCDA) with Co Powder- Remarkable Enhancement on Elimination Efficiency of Anhydride Groups
Journal Volume Year Pages Concerned
J. Photochem. Photobiol. A. Chem.     submitted

Author Title of Article
S. Nishio, et al. Electric Conductivity Measurement of Polyperinaphthalene Thin Films Prepared by Laser Ablation of Mixture Target of PTCDA with Co Powder
Journal Volume Year Pages Concerned
J. Phys. Chem.     submitted

Author Title of Article
X. Xu, et al. N2H4 Dissociative Adsorption on Si(100)-(2x1) Surface by Cluster Model
Journal Volume Year Pages Concerned
J. Phys. Chem.     submitted

Author Title of Article
S. Ishikawa, et al. First-Principles Study of the Lithium Insertion in Polycyclic Aromatic Hydrocarbons
Journal Volume Year Pages Concerned
J. Phys. Chem.     submitted

Author Title of Article
X. Xu, et al. Nitrogen Insertion Mechanism through NH3 Dissociative Adsorption on Si(100)-(2x1) Surface
Journal Volume Year Pages Concerned
J. Phys. Chem.     submitted

Author Title of Article
T. Sato, et al. Mechanism of Lithium Storage in Hydrogen-Rich Carbon Electrode of Lithium-Ion Battery: A Molecular Orbital Study
Journal Volume Year Pages Concerned
J. Phys. Chem.     submitted

Author Title of Article
G. K. Madjarova, et al. Band Electronic Structures of Polyphenanthrene and Polyacene Doped with Lithium
Journal Volume Year Pages Concerned
J. Phys. Chem.   2001 in press

Author Title of Article
T. Kato, et al. Superconductivity in Acenes
Journal Volume Year Pages Concerned
Phys. Rev. B     submitted

Author Title of Article
T. Kato, et al. Inverse Isotope Effects in the Superconductivity of Acenes: A Theoretical Study
Journal Volume Year Pages Concerned
Phys. Rev. Lett.     submitted

Author Title of Article
A. Hasegawa, et al. Electronic Structure and Crystal Orbital Overlap Populatin of Spinel Lithium Manganate LiMn2O4
Journal Volume Year Pages Concerned
Solid State Ionics     submitted


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