Advances in Quantum Chemistry (eBook)

DV-Xa for Industrial-Academic Cooperation

eBook Download: PDF | EPUB

2011 | 1. Auflage
408 Seiten
Elsevier Science (Verlag)
978-0-08-056916-1 (ISBN)

Infos

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
This volume concerns the proceedings of the 4th International Conference on the DV-X? Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals,
ceramics and organic materials and spectroscopy.
The DV-X? method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea.

* publishes articles, invited reviews and proceedings of major international conferences and workshops
* written by leading international researchers in quantum and theoretical chemistry
* highlights important interdisciplinary developments

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume concerns the proceedings of the 4th International Conference on the DV-Xa Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic materials and spectroscopy. The DV-Xa method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments

Inhalt

Front cover 1
Advances in Quantum Chemistry 4
Copyright page 5
Contents 6
Contributors 12
Foreword 20
Preface 22
Chapter 1 Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat Capacity and Density of States in the Vicinity of the Fermi Level 30
1. Introduction 31
2. Experimental 32
3. Cluster Models for the DV-Xalpha Molecular Orbital Calculation 34
4. Results and Discussions 34
5. Conclusion 40
References 41
Chapter 2 First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential 42
1. Introduction 42
2. Application of Madelung Potential to Semiconductor Crystals 43
3. Application to Strained GaAs Crystal 47
4. Discussions 49
5. Conclusions 50
Acknowledgments 50
References 50
Chapter 3 Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion Batteries 52
1. Introduction 53
2. Experimental Details 54
3. Computational Procedure 54
4. Results and Discussions 55
5. Conclusion 61
Acknowledgments 61
References 62
Chapter 4 Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds by DV-Xalpha Molecular Orbital Calculation 64
1. Introduction 65
2. Experimental Results and Cluster Models for DV-Xalpha Calculation 67
3. Discussion 71
4. Conclusion 74
Acknowledgments 74
References 74
Chapter 5 First-Principles Analysis of the Antiferromagnetic State 76
1. Introduction 76
2. Spin-Polarized First-Principles Calculational Method of Electronic State 78
3. Mechanism Examination of the Antiferromagnetic State 81
4. Conclusions 88
References 89
Chapter 6 Sulfur Trioxide Adsorption on Pt Surface 90
1. Introduction 91
2. Calculation 92
3. Results and Discussions 93
4. Conclusions 107
Acknowledgment 107
References 107
Chapter 7 X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin Films 110
1. Introduction 110
2. Experimental Procedure 111
3. Results and Discussion 111
4. Conclusion 116
Acknowledgments 116
References 117
Chapter 8 Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X@B6 and X@B12, X=H-Br 118
1. Introduction 119
2. Computational Method 120
3. Results and Discussion 121
4. Conclusion 130
References 131
Chapter 9 Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio Calculations 132
1. Introduction 133
2. Model and Calculation Details 134
3. Results and Discussion 137
4. Summary 141
Acknowledgments 142
References 142
Chapter 10 Quantum Mechanics and the Special and General Theory of Relativity 144
1. Introduction 145
2. The Model 146
3. The Special Theory 149
4. The General Theory 151
5. Conclusions 159
Acknowledgments 160
References 161
Chapter 11 Electronic Structures of ATiO3 Perovskite Oxides (AequalBa, Sr, and Pb): Comparative First-Principles Study 162
1. Introduction 163
2. Details of Model and Calculations 164
3. Results and Discussion 165
4. Conclusion 171
References 172
Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies 174
1. Introduction 175
2. Calculation Procedure 175
3. Results and Discussion 177
4. Conclusion 188
Acknowledgments 188
References 189
Chapter 13 Electronic Structure and Bonding in Amorphous Zr67Ni33 and Zr67Cu33 190
1. Introduction 191
2. Computational Procedure 191
3. Results 194
4. Discussion 200
5. Conclusions 202
References 203
Chapter 14 Local Electronic Structures from Analyzing and Modeling High-Energy Auger and Photoelectron Spectra of Solids 204
1. Introduction 205
2. Solid-State and Chemical Effects on KLL Auger Spectra (Diagram Transitions) of 3d Transition Metals: Experiments and Models of Interpretation 205
3. Initial- and Final-State Shake Up Excitations in KLL Auger Spectra (Photoinduced Near Threshold) of Cu and Ni Metals 210
4. Auger Resonant Raman Processes: Effects of the Partial Density of Unoccupied Electronic States on Resonant KLL Auger Spectra in Cu and Ni Metals 212
5. Further Electron Spectroscopic Methods for Studying Local Electronic Structures in Solids 217
6. Summary 219
Acknowledgments 219
References 219
Chapter 15 X-Ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-Xalpha Molecular-Orbital Method 222
1. Introduction 223
2. Computational Method 224
3. Results and Discussion 228
4. Conclusions 234
Acknowledgments 235
References 235
Chapter 16 Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black Using the DV-Xalpha Method 238
1. Introduction 238
2. Spectroscopic Measurements and the DV-Xalpha Calculation 239
3. Results and Discussion 240
4. Conclusion 246
References 247
Chapter 17 Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n Using the DV-Xalpha Calculations 248
1. Introduction 248
2. Experimental 250
3. Results and Discussion 251
4. Conclusions 254
Acknowledgments 255
References 255
Chapter 18 Functions of Metal Oxide for Thermoelectric Materials and Electronic Structures 256
1. Introduction 257
2. Experiment and Calculation 258
3. Results and Discussion 259
4. Conclusion 271
References 272
Chapter 19 Characteristics of Chemical Bond in Perovskite-Type Hydrides 274
1. Introduction 275
2. Calculation Procedure 275
3. Results and Discussion 276
4. Summary 281
Acknowledgments 281
References 282
Chapter 20 Chemical Bonding of Mobile Cations in Superionic Conductors 284
1. Introduction 285
2. Li3N Crystal 286
3. Sulfide-Based Li Ion Conducting Glasses 293
4. Conclusion 298
References 298
Chapter 21 Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab Initio Calculations and Car-Parrinello Molecular Dynamics (CPMD) Simulations on Hydrogen-Bonding Rings, Network, and Intra-Hydrate Protonation in Multi-Hydrates of Acetic Acid Monomer 300
1. Introduction 302
2. Computation Details 303
3. Acetic Acid Water Dimer (HAcmiddotH2O) 307
4. Hydrogen-Bonding Rings and Networking in Multi-Hydrates of Acetic Acid Monomer 310
5. Architecture of Hydration Compounds 315
6. Intra-Network Hydroxyl Deprotonation of Acetic Acid Through Hydrogen Bonding 315
7. Cpmd Simulations 319
8. Conclusions 322
Acknowledgments 323
References 323
Chapter 22 Current Situation and Future Development of Discrete Variational Multielectron Method 326
1. Introduction 327
2. Computational Procedure 329
3. 4fn-4fn-1 5D Transition Spectra for Trivalent RE Ions in LiYF4 332
4. MCD of Cr L2,3-Edge XANES of CrO2 340
5. Summary and Perspectives 341
Acknowledgment 342
References 342
Chapter 23 Evaluation of Laboratory Ultra-Soft X-Ray Absorption Spectrometer by Li-K XANES Measurements and Their DV-Xalpha Calculations 344
1. Introduction 345
2. Outline of the Spectrometer 345
3. Computational Method 346
4. Results and Discussion 348
5. Conclusions 352
Acknowledgments 352
References 352
Chapter 24 Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to Bi 354
1. Introduction 355
2. Cluster Models and Computational Procedure 356
3. Results 358
4. Discussion 361
5. Conclusions 366
References 367
Chapter 25 First-Principles Investigation of Dimethyl Ether Steam Reforming 370
1. Introduction 370
2. Calculational Procedure and Models 373
3. Results and Discussion 379
4. Conclusions 387
References 388
Subject Index 390
Colour Plates 394

Textauszug

Preface

Jun Kawai

Yang-Soo Kim

Hirohiko Adachi

Guest Editors

We are pleased to present the proceedings of the 4th International Conference on the DV-Xα Method, which was organized jointly by the Korean Industrial–Academic Cooperation Symposium and the 19th DV-Xα Japanese Annual Meeting. Further details about this conference are described in the Foreword of this volume by the co-chairs of the conference, two very distinguished and renowned professors from Korea and Japan.

The conference program is summarized below to give the reader an overview of the activities of the symposium. The very active scientific atmosphere can be recognized from the conference photo; the younger researchers were in the majority, as they also are among the authors of the present volume.

Several important sources of conference support have already been acknowledged in the Foreword; in addition we like to mention the contribution from a bilateral research cooperation project between the Hungarian Academy of Science (MTA) and the Japan Society for the Promotion of Science (JSPS).

The editorial process was unfortunately delayed due to illness (an attack of apoplexy but now recovered) in the family of one of the guest editors (JK). The Guest Editors would like to thank Advances in Quantum Chemistry Editor, Professor Erkki Brändas for his patience in connection with the long editorial process.

The 4th International Conference on DV-Xα Method (DV-Xα 2006)—Industrial–Academic Cooperation Symposium and the 19th DV-Xα Annual Meeting—Program

Crowne Plaza Hotel, Jeju, South Korea, 3–5 August 2006

August 3rd, Thursday

Chair: Y.S. Kim

9:00 Opening Ceremony (B.I. Kim and M. Morinaga) 

Chair: M. Morinaga

9:15 Plenary 1. Erkki Brändas (Uppsala University): Quantum Mechanics and the Theory of Relativity 

Chair: Y.J. Kim

9:55 Invited 1. Kazuyoshi Ogasawara (Kwansei Gakuin University): Current Situation and Future Development of Discrete Variational Multielectron (DVME) Method 

Industrial-Academic Cooperation Talk

10:15 Invited 2. Dong-Yoon Lee, Won-Jae Lee, Jae-Sung Song and Yang-Soo Kim (Korea Electrotechnology Research Institute, Corporate R&D Center Samsung SDI): Chemical Bonding State of Iodide Adsorbed on Surface of Carbon Nanotube 

10:35–11:05 Coffee Break 

Chair: Qiang Miao

11:05 Invited 3. Masahito Yoshino (Nagoya University): 1.5 μm Luminescence and Electronic Structures in Er-Containing Compounds 

11:25 Invited 4. Tatiana Nedoseykina, Ri-Zhu Yin, Joo-Han Song and Sung-Soo Kim (Samsung SDI Co. Ltd.): Lithium Insertion/Removal Mechanism of Li1.1V0.9O2 Negative Electrode in Lithium Ion Cell 

11:45 Invited 5. Bin Song and Pei-Lin Cao (Zhejiang University): Density Functional Investigation of Geometrical and Electronic Structures of Atomic Clusters 

12:05–13:30 Lunch 

Chair: S. Matsuo, M. Morishita and M. Yoshino

13:30 Short Presentation for Posters (3 min each)

13:30 Poster 1. Shino Tsuboi, Akito Takashima, Tomohiko Ishii and Genta Sakane (Kagawa University, Okayama University of Science): Controlling of the Ligand Field Splitting and the Solid State Properties of the Metal Complexes by DV-Xα Method 

13:33 Poster 2. Akito Takashima, Shino Tsuboi, Tomohiko Ishii and Genta Sakane (Kagawa University, Okayama University of Science): Mechanism of the RGB Color in the Porphyrin Derivatives by DV-Xα Calculation 

13:36 Poster 3. Tsutomu Kurisaki and Hisanobu Wakita (Fukuoka University): Development and Performance Evaluation of Laboratory Ultra Soft X-Ray Absorption Spectrometer 

13:39 Poster 4. Shinta Watanabe, Takugo Ishii and Kazuyoshi Ogasawara (Kwansei Gakuin University): First-Principles Calculation for fn–fn−1d1 Transition Absorption Spectra of Trivalent Lanthanides and Actinides in LiYF4 

13:42 Poster 5. K. Sugita, M. Mizuno, H. Araki and Y. Shirai (Osaka University): Electronic Structure and Bonding in Amorphous Zr67Ni33 and Zr67Cu33 

13:45 Poster 6. M.G. Brik and K. Ogasawara (Kwansei Gakuin University): First-Principles Calculations of Optical Spectra for Transition Metal Ions in Crystals 

13:48 Poster 7. Yang-Soo Kim, Ri-Zhu Yin, Wan-Wook Choi and Sung-Soo Kim (Samsung SDI Co. Ltd.): Lithium Vanadium Oxide as Next Generation Negative Material for Advanced Li-Ion Batteries: Structure, Analysis, and First-Principles Calculation 

13:51 Poster 8. Yoshiki Inoue, Hisao Yamashige, Tsutomu Kurisaki and Hisanobu Wakita (Fukuoka University): Characterization of Various Tetraaza Macrocycles using X-Ray Spectroscopy 

13:54 Poster 9. Kazuhiro Fujikawa, Hisashi Yoshida and Kazuyoshi Ogasawara (Kwansei Gakuin University, NEC Lighting. Co. Ltd.): First Principles Calculation of Multiplet Structures and Absorption Spectra of ns2-type Ions 

13:57 Poster 10. Young-Ah Jeon, Yang-Soo Kim and Kwangsoo No (Korea Advanced Institute of Science and Technology, Korea Basic Science Institute): Theoretical Study of Lithium Intercalation in Titanium Sulfides and Titanium Oxides 

14:00 Poster 11. Ryusuke Teramoto, Hidenari Kai, Shinta Watanabe, Hisashi Yoshida and Kazuyoshi Ogasawara (Kwansei Gakuin University): First-Principles Calculation of Multiplet Structures of Ln3+ in YAl3(BO3)4 

14:03 Poster 12. Yoshifumi Shinzato, Kenji Komiya, Yoshitaka Takahashi, Hiroshi Yukawa, Masahiko Morinaga and Shinichi Orimo (Nagoya University, Tohoku University): Characteristics of Chemical Bond in Perovskite-Type Hydrides for Hydrogen Storage 

14:06 Poster 13. Satoshi Ueda and Yasuji Muramatsu (University of Hyogo): Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n using DV-Xα Calculations 

14:09 Poster 14. Hironori Kawanishi, Keisuke Ishizumi, Isao Takahashi, Hikaru Terauchi and Yoshinori Hayafuji (Kwansei Gakuin University): Electronic Structure Calculation of ATiO3 Perovskite Oxides (A=Ba, Sr, and Pb) 

14:12 Poster 15. Keisuke Ishizumi, Hironori Kawanishi, Ryo Nakao, Isao Takahashi, Hikaru Terauchi, Kaoru Miura and Yoshinori Hayafuji (Kwansei Gakuin University): Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by First-Principles Calculation 

14:15 Poster 16. Sung Kwan Kim, Yang-Soo Kim and Kwangsoo No (Korea Advanced Institute of Science and Technology): The Electronic Structures and Optical Properties of Hf–O–N Thin Films as a Phase Shift Mask for ArF Laser Lithography 

14:18 Poster 17. Yoshitsune Higashiguchi, Hiroaki Ochiai, Kazuyuki Igei and Yoshinori Hayafuji (Kwansei Gakuin University): Theoretical Study of the Stability of XB12 and XB6 Clusters, X=H–Br 

14:21 Poster 18. Koichi Nakagawa, Setsuko Matsumoto and Hironaga Matsumoto (Meiji University): Analysis of VUV Reflection Spectra of KDP, RDP and KDA by DV-Xα Method 

14:24 Poster 19. Yusuke Kinoshita, Atsushi Nakamura, Takayuki Noguchi, Takeshi Inoue, Takumi Tomita and Yoshinori Hayafuji (Kwansei Gakuin University): Electronic Structures of ZnO Doped by Various Atoms (from Li to Bi without Radioactive Atoms) 

14:27 Poster 20. Sunao Sugihara, Shunsuke Naitoh, Koujiroh Nishiyama, Yuka Igarashi and Kentaroh Morikawa: Thermoelectric Properties of the Oxide and Electronic Structures 

14:30 Poster 21. Takeshi Mukoyama (Kansai Gaidai University): Chemical Effect on Kβ/Kα X-ray Intensity Ratios for Potassium Compounds 

14:33 Poster 22. Hiroshi Tsutsumi, Manabu Fuziwara, Tsutomu Kurisaki and Hisanobu Wakita (Fukuoka University): Electronic Structure Analyze of Various Types of Lithium Compounds using an X-ray Absorption Spectroscopic Analysis Method 

14:36 Poster 23. Chikashi Suzuki, Toshio Nakagiri and Kazumi Aoto (Japan Atomic Energy Agency): Sulfur Trioxide Adsorption on Pt Electrode 

14:39 Poster 24. Shoichi Takayama, Takeshi Tanigaki and Jun Kawai (Kyoto University): On Plasmon and Bremsstrahlung 

14:42 Poster 25. Masanori Sakaguchi, Rie Endo and Masahiro Susa (Tokyo Institute of Technology): Synthesis of New Coloured Alloys Based upon Colour Specification and Density of States 

14:45 Poster 26. Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba and H. Nakai (Nagoya University, Waseda University): New Expression of the Chemical Bond in Hydrides Using Atomic Energy Densities 

14:48 Poster 27. W. Takahara and F. Minami (Osaka University): Chemical Nature of Si–O Bonds in Silica-Based Clusters-Linking for Element Selection Rules in Biological System 

Chair: H. Yoshida and T. Ishii

Industrial-Academic Cooperation Poster

14:51 Poster 28. Hidenari Kai, Hisashi Yoshida and Kazuyoshi Ogasawara (Kwansei Gakuin University, NEC Lighting): First-Principles Calculations for...

Produkt-Details

• Erscheint lt. Verlag: 6.9.2011
• Mitarbeit: Herausgeber (Serie): Erkki J. Brandas, John R. Sabin; Gast Herausgeber: Hirohiko Adachi, Jun Kawai, Yang-Soo Kim
• Sprache: englisch
• Themenwelt: Sachbuch/Ratgeber
• Themenwelt: Naturwissenschaften ► Biologie
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
• Themenwelt: Technik
• ISBN-10: 0-08-056916-1 / 0080569161
• ISBN-13: 978-0-08-056916-1 / 9780080569161