Advances in Quantum Chemistry (eBook)

Theory of Confined Quantum Systems - Part Two

eBook Download: EPUB

2009 | 1. Auflage
308 Seiten
Elsevier Science (Verlag)
978-0-12-375694-7 (ISBN)

Infos

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

* 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
Half title page 2
Editorial board 3
Title page 4
Copyright page 5
Contents 6
Preface 8
Contributors 10
Chapter 1. Modeling Pressure Effects on the Electronic Properties of Ca, Sr, and Ba by the Confined Atoms Model 12
1. Introduction 12
2. Methodology 14
3. Results and Discussion 16
4. Conclusions 22
Acknowledgments 22
References 22
Chapter 2. Photoionization of Atoms Encaged in Spherical Fullerenes 24
1. Introduction 25
2. Modeling Doped Fullerenes 27
3. Photoionization Theory of Encaged Atoms 32
4. Results: The Frozen-cage Model 43
5. Results: The Dynamical-cage Model 59
6. Relativistic Effects 72
7. Conclusion 76
Acknowledgements 78
References 78
Chapter 3. DFT Study of Molecules Confined Inside Fullerene and Fullerene-like Cages 80
1. Introduction 81
2. Computational Details 83
3. Tetrahedral Guests Inside Tetragonal Cages 86
4. Linear Molecules Inside the Prolate Spheroidal C70 (D5h) Cage 106
5. Planar C6 H6 and B3 N3 H6 Molecules Inside the Oblate Spheroidal C84 (D6h) Cage 113
6. The ``Matreshka-Like'' Clusters L @ A l12 A l20 O30 (Ih) and L @ H e12 @ C60 (Ih) 117
7. Atoms Confined Inside the Supertight [ H e12 ] Icosahedral ``Box'' 120
Acknowledgements 123
References 123
Chapter 4. Spectroscopy of Confined Atomic Systems: Effect of Plasma 126
1. Introduction 127
2. Experimental Techniques 130
3. Theoretical Development 136
4. Interpretation of Spectral Properties and Atomic Data 147
5. Spectra of Atoms Under Liquid Helium 175
6. Summary and Future Directions 179
Acknowledgements 180
References 180
Chapter 5. The Energy Level Structure of Low-dimensional Multi-electron Quantum Dots 188
1. Introduction 188
2. Computational Methodology 189
3. Quasi-one-dimensional Quantum Dots 193
4. Quasi-two-dimensional Quantum Dots 205
5. Summary 209
Acknowledgements 211
References 211
Chapter 6. Engineering Quantum Confined Silicon Nanostructures: Ab-Initio Study of the Structural, Electronic and Optical Properties 214
1. Introduction 214
2. Theoretical Methods 218
3. Zero-dimensional Systems 227
4. One-dimensional Systems 259
5. Two-dimensional Systems 267
6. Conclusions 282
Acknowledgments 285
References 285
Subject Index 292

Produkt-Details

• Erscheint lt. Verlag: 22.7.2009
• Mitarbeit: Herausgeber (Serie): Erkki J. Brandas, John R. Sabin
• Sprache: englisch
• Themenwelt: Sachbuch/Ratgeber
• Themenwelt: Mathematik / Informatik ► Informatik
• Themenwelt: Naturwissenschaften ► Biologie
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
• Themenwelt: Technik
• ISBN-10: 0-12-375694-4 / 0123756944
• ISBN-13: 978-0-12-375694-7 / 9780123756947