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Tables of Contents for Clusters and Nanomaterials
Chapter/Section Title
Page #
Page Count
Brief Introduction
1
8
Yoshiyuki Kawazoe
Tamotsu Kondow
Kaoru Ohno
Physical Approaches Used in Cluster Science
1
1
Magic Numbers
2
1
Collision and Insertion
3
1
Intermolecular Bonding Through Photoabsorption
4
1
Molecular Solids
5
1
Textured Materials and Interfaces
5
4
Part I Metallic Clusters
Ab Initio Computer Simulations on Microclusters: Structures and Electronic Properties
9
80
Vijay Kumar
Keivan Esfarjani
Yoshiyuki Kawazoe
Introduction
9
8
Computer Simulation Using First Principles Approaches
17
11
Solving the Kohn-Sham Equations
18
2
Ab Initio Molecular Dynamics
20
2
Calculation of Total Energy
22
3
Simulated Annealing
25
1
Tight-Binding Method
25
2
Embedded-Atom Method
27
1
Effective Medium Theory
28
1
Results
28
46
Monatomic Metal Clusters
28
26
Clusters of Semiconductors
54
8
Doped Clusters of Metals
62
6
Doped Clusters of Silicon and Carbon
68
6
Concluding Remarks
74
15
References
76
13
Stability of Multiply Charged Transition Metal Clusters
89
10
Naoaki Saito
Kazuyoshi Koyama
Mitsumori Tanimoto
Introduction
89
1
Experiment and Results
89
2
Experimental Methods
89
1
Experimental Results
90
1
Theoretical Models
91
5
Rayleigh Model
91
1
Q-Value Model
92
1
Barrier Model
93
1
Comparing Observations with the Models
94
2
Conclusions
96
3
References
96
3
Part II Organic Molecules
Adsorption of Methanol Molecules on Nickel Cluster Ions
99
10
Masahiko Ichihashi
Ramkuber T. Yadav
Tamotsu Kondow
Introduction
99
1
Experimental Aspects
100
2
Results
102
3
Discussion
105
4
Dynamics of Methanol Adsorption
105
1
Structure of Adsorbed Methanol Molecule
106
1
References
107
2
Cluster Investigations in Cyclodextrin Inclusion Compounds: Theory and Experiment
109
26
Rodion Belosludov
Takehisa Yoshinari
Tohru Hiwada
Yoshiyuki Kawazoe
Kaoru Ohno
Shin-ichiro Nagasaka
Introduction
109
4
Anthracenes
113
9
Anthracene in CyD
113
5
Theory of Anthracene in CyD
118
3
Discussion
121
1
SnI4
122
7
Single Crystal of SnI4
122
4
SnI4 Cluster in CyD
126
1
Discussion
127
2
Conclusion
129
6
References
130
5
Part III Fullerenes and Nanotubes
The Nanostructure of C60 Photopolymers
135
36
Jun Onoe
Tomonobu Nakayama
Aiko Nakao
Yuichi Hashi
Keivan Esfarjani
Kaoru Ohno
Yoshiyuki Kawazoe
Masakazu Aono
Kazuo Takeuchi
Introduction
135
2
In Situ Technique for Studying the Nanostructure of C60 Photopolymers
137
4
FTIR
137
2
XPS
139
1
STM
140
1
Photopolymerization in a C60 Film
141
16
FTIR: Crosslinking Structure
141
5
XPS: Degree of Photopolymerization
146
10
STM: Local Nanostructure
156
1
Photoinduced Coalescence in a KxC60 Film
157
9
Experiment
158
1
FTMS: Evidence for Coalescence Between C60 Molecules
159
2
FTIR: Evidence for the Existence of C120 Bucky Peanuts
161
4
Effect of Potassium Doping on C60 Photopolymerization
165
1
Concluding Remarks
166
5
References
166
5
Formation of Foreign-Atom-Doped Fullerenes
171
16
Tsutomu Ohtsuki
Kaoru Ohno
Introduction
171
1
Experimental Procedures
172
3
Sample Preparation
172
1
Charged-Particle and High-Energy Bremsstrahlung Irradiation
172
2
Chemical Separation and y Ray Measurement
174
1
Results
175
4
Radiochromatogram of Noble Gas Elements (Kr and Xe)
175
1
Radiochromatogram of 4B and 5B Elements (Ge and As)
176
1
Radiochromatogram of Alkali, Alkali-Earth and Transition Metals (Na, Ca, Sc, V, Cr, Mn, Co, Ni and Zn)
177
2
Discussion
179
5
Product Materials
179
2
Molecular Dynamics Simulation
181
3
Scenario for Foreign Atom Implantation
184
1
Conclusion
184
3
References
185
2
Electronic, Transport and Mechanical Properties of Carbon Nanotubes
187
34
Keivan Esfarjani
Amir A. Farajian
Yuichi Hashi
Yoshiyuki Kawazoe
Introduction
187
1
Geometry and Electronic Structure of Carbon Nanotubes
188
6
Effect of Doping on Electronic Structure
194
6
Transport Properties of N-P Doped Nanotubes
200
6
Mechanical Properties of Carbon Nanotubes
206
6
Defects in Nanotubes and Their Effect on Mechanical Properties
212
2
Molecular Dynamics Simulation of Defect Formation
214
4
Conclusion
218
3
References
218
3
Nanostructural Characterization of Inorganic Materials by High-Resolution Electron Microscopy
221
26
Takeo Oku
Introduction
221
1
Sample Preparation and Structure Analysis
222
2
Atomic Disordering and Local Model of YB56
224
18
HREM along [100] and [111] of YB56
224
8
Local Yttrium Atom Arrangement Observed along [100]
232
4
Oxygen and Mercury Ordering in HgTlBa2CuOx
236
5
Effectiveness of RHREM Values
241
1
Conclusion
242
5
References
243
4
Part IV Theory and Computer Simulation
Phase Behavior in Systems of Large Molecules
247
30
Masayuki Hasegawa
Introduction
247
3
Theoretical and Simulation Methods
250
10
Integral Equation Theory
251
2
Thermodynamic Perturbation Theory
253
1
Density Functional Theory
254
4
Simulation Methods
258
2
High Temperature Phase Diagram of C60
260
6
Phase Behaviour of Model Systems
266
6
HSAY System
266
3
m-n Potential System
269
3
Summary and Conclusions
272
5
References
273
4
Formation of Free Clusters and Their Structures: Molecular Dynamics Simulations
277
18
Tamio Ikeshoji
Introduction
277
1
Formation Process for Magic Number Clusters with van der Waals Interaction
278
4
Lennard---Jones Potential
278
1
Rare Gas Clusters
279
2
MD Simulation for Formation of Magic Number Clusters
281
1
Formation of Carbon Clusters and C60
282
3
C60
282
1
Formation of Various 60-Atom Carbon Clusters
283
2
Metal Clusters
285
1
Water Molecular Clusters
285
6
Potential Models for Water Molecules
285
1
Formation of Water Molecule Clusters
286
1
Water Molecule Clusters with Caged Structure
286
3
Quantum Effects in Water Molecule Clusters
289
1
Water Anion Clusters
289
2
Molecular Clusters
291
1
Concluding Remarks
292
3
References
292
3
Extended Ensemble Monte Carlo Method
295
14
Masuhiro Mikami
Introduction
295
1
Present Status and Extensions of Molecular Simulations
296
3
Structural Analysis of Antiferroelectric Liquid Crystalline MHPOBC
296
1
Pressure-Induced Structural Phase Transition of AlPO4
297
1
Extensions of Molecular Simulations
298
1
Extended Ensemble Monte Carlo Method
299
3
Results and Discussion
302
5
Multiple Temperature--Isobaric Ensemble Method
302
2
Isothermal-Multiple Pressure Ensemble Method
304
1
Multiple Temperature and Pressure Ensemble Method
305
2
Conclusion
307
2
References
307
2
Molecular Dynamics Simulation for Deformation Dynamics of Ni/Ni3Al Composite with FGM or NFGM Type Interface
309
14
Tomoyasu Aihara
Tomoyoshi Sho
Yoshiyuki Kawazoe
Introduction
309
2
Simulation Procedure
311
2
Results and Discussion
313
8
Ni/Ni3Al FGM Crystal
313
2
Ni/Ni3Al Nanocomposite
315
6
Conclusion
321
2
References
322
1
Size-Dependent Evolution of Conduction-Electron Excitations in Small Spherical Particles
323
18
Takeshi Inaoka
Introduction
323
2
Theory
325
3
Electronic Excitations in a Small Spherical Particle
326
1
Electronic Excitations on a Spherical Surface
327
1
Analysis
328
10
Surface Plasmon in a Small Spherical Particle
328
6
Electronic Excitations on a Spherical Surface and on a Flat Plane
334
4
Concluding Remarks
338
3
References
338
3
Index
341