Nanoclusters: A Bridge across Disciplines

Preface......Page 11
Introduction to Atomic Clusters
......Page 14
A Brief History......Page 17
Atomic Structure of Clusters......Page 18
Alkaline-Earth Metal Clusters
......Page 19
Coinage Metal Clusters......Page 21
Semiconductor Clusters......Page 22
Heteroatomic Clusters......Page 24
Electronic Structure of Clusters......Page 28
Stability of Clusters and Magic Numbers......Page 33
Magnetic Properties......Page 37
Reactive Properties......Page 39
Melting Properties......Page 41
References......Page 43
Introduction......Page 50
Jellium Model......Page 52
The Behavior of Sodium Chlorate and Bromate [33]
......Page 364
Reactions with D2......Page 288
Metal Oxides (WO3) Clusters......Page 59
Experimental Studies on l-Alanine Zwitterion......Page 61
Electronic Structure and Charging-Induced Atom Emission
......Page 62
Infrared Vibrational Spectroscopy
......Page 67
Spintronics (ZnO)......Page 72
Hydrogen Storage (Alanates and Borohydrides)
......Page 76
Conclusions......Page 79
Acknowledgments......Page 80
Applications of the Cluster Method for Biological Systems
......Page 84
Introduction......Page 85
Primary Nucleation: Thermodynamics and Kinetics
......Page 358
Introduction......Page 86
Procedure for the Five-Liganded Halo-Heme Compounds and Terminologies for the Properties Involved
......Page 88
Results for Five-Liganded Heme Systems......Page 98
Results for Electron Distributions and Associated Hyperfine Properties in the Five-Liganded Halogen-Hemin Compounds
......Page 100
Charge and Spin Distribution in Halogen-Hemin Systems
......Page 102
Magnetic Hyperfine Interactions in Halogen-Hemin Systems
......Page 106
Electronic Charge Density-Dependent Hyperfine Properties in Halogen-Hemin Systems
......Page 113
Electronic Structure and Associated Properties of DeoxyHb
......Page 117
Motivation for Studying Possible Magnetic Effects Associated with Oxyhemoglobin
......Page 126
Review of Past Studies of Susceptibility and Singlet-Triplet Separation in OxyHb
......Page 127
Recent Results of Muon Rotation Studies in OxyHb Suggesting Microscopic Magnetic Effects Associated with OxyHb
......Page 128
Recent First Principles Studies of Singlet-Triplet Energy Separations in OxyHb
......Page 129
Muon and Muonium Trapping in the Protein Chain of Cyt c......Page 133
Electron Transport Along the Strand of A-Form and B-Form DNA
......Page 137
Transverse Electron Transport through DNA for Rapid Genome Sequencing
......Page 142
Interaction of DNA Fragments with Graphene and Carbon Nanotubes
......Page 145
References......Page 152
Cluster Structures: Bridging Experiment and Theory
......Page 164
Introduction......Page 165
Kohn-Sham Density Functional Theory
......Page 166
The LCGTO Kohn-Sham Method......Page 168
Auxiliary Density Functional Theory
......Page 173
Auxiliary Density Perturbation Theory
......Page 175
Polarizabilities......Page 177
Collision-Induced Dissociation
......Page 181
Vibrational and Rotational Spectroscopy
......Page 184
Microwave Rotational Spectroscopy
......Page 186
Photoelectron Spectroscopy......Page 188
Zero-Kinetic-Energy Pulsed-Field-Ionization (ZEKE-PFI) Spectroscopy
......Page 191
Structure Determination by Combining Experiment and Theory
......Page 192
Polarizabilities......Page 193
Collision-Induced Dissociation
......Page 196
Transition-Metal Clusters......Page 201
Van der Waals Clusters......Page 204
Carbon Monoxide Dimer......Page 208
Methane-Water......Page 209
Benzene Dimer......Page 211
Photoelectron Spectroscopy......Page 213
ZEKE-PFI......Page 218
Matching Experiment and Theory-Conditions and Improvements
......Page 221
References......Page 223
Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting
Aromaticity in Planar Clusters
......Page 232
Introduction......Page 233
Possible Types of Aromaticity and Antiaromaticity in X3 Clusters 
......Page 234
Ionized Hydrogen Clusters......Page 317
p-AO-Based Double (π- and σ-) Aromaticity in X3 Clusters
......Page 237
p-AO-Based Conflicting Aromaticity in X3 Clusters
......Page 238
l-Alanine Ionic Form Transformation......Page 541
s-AO-Based σ-Aromaticity and σ-Antiaromaticity in X4 Clusters
......Page 241
Interacting Electrons in the LLL......Page 472
p-AO-Based Multiple Aromaticity in the Hg46- Cluster
......Page 246
p-AO-Based Conflicting Aromaticity in Al44- and Si4 Clusters
......Page 247
p-AO-Based Multiple Antiaromaticity in the Si42- Cluster
......Page 248
p-AO-Based π-Aromaticity in the X42- (X=N, P, As, Sb, Bi) and X42+ (X=O, S, Se, Te) Clusters
......Page 249
p-AO-Based Multiple Aromaticity in the B5+ Cluster
......Page 251
p-AO-Based Conflicting Aromaticity in the B5- Cluster
......Page 252
New Bulk Materials Based on (SiO2)8 Magic Clusters
......Page 417
Possible Types of Aromaticity and Antiaromaticity in Planar and Quasi-Planar Boron Clusters
......Page 253
B4......Page 254
B6......Page 255
B7+......Page 256
B8......Page 257
B82-......Page 258
B10......Page 259
B11+......Page 260
B13+......Page 261
Doubly Antiaromatic Boron Clusters
......Page 263
Boron Clusters with Conflicting Aromaticity......Page 264
C10......Page 265
C8......Page 267
Possible Types of Aromaticity and Antiaromaticity in Monocyclic Borocarbon Clusters
......Page 268
Overview......Page 270
Acknowledgments......Page 271
References......Page 272
Reactivity and Thermochemistry of Transition Metal Cluster Cations
......Page 282
Experimental Methods......Page 283
Threshold Analysis and Thermochemistry
......Page 284
Physical Measurements of Protein Molecules......Page 285
Reactivity Studies With Diatoms......Page 287
Reactions with O2......Page 291
Comparison of Cluster Hydride and Oxide Bond Energies to Bulk-Phase Values
......Page 293
Reactions with N2......Page 294
Reactivity Studies With Larger Molecules......Page 297
Reactions with Methane......Page 298
Reactions with Ammonia......Page 302
Conclusion......Page 305
Acknowledgment......Page 306
References......Page 307
Hydrogen and Hydrogen Clusters Across Disciplines
......Page 312
Introduction......Page 313
Structure and Growth of Neutral Hydrogen Clusters
......Page 314
Liquid to Gas Phase Transition in Hydrogen Clusters......Page 318
Density Functional Molecular Dynamics......Page 320
Laser Irradiation of D13+......Page 322
Laser Irradiation of D3+......Page 325
Hydrogen Storage......Page 327
The Interaction of Molecular Hydrogen With Graphene
......Page 328
Adsorption of Hydrogen on the Surface of Carbon Nanotubes
......Page 331
Molecular Physisorption Versus Atomic Chemisorption
......Page 334
Adsorption of Hydrogen on Boron Layers and Nanotubes
......Page 335
Enhancement of the Hydrogen Physisorption Energy in Nanopores
......Page 336
Enhancement of Hydrogen Physisorption Energy by Doping
......Page 339
Hydrogen Interaction With Gold Clusters......Page 343
Summary......Page 348
References......Page 349
Introduction......Page 356
Heterogeneous Nucleation......Page 360
Secondary Nucleation......Page 362
The Effect of Intense Laser Radiation on Primary Nucleation......Page 368
References......Page 375
Introduction......Page 378
The Jellium Model......Page 380
Al13 and Al14-Based Superhalogen and Superalkali Earth Clusters
......Page 382
Multiple valence Superatoms: Al7 Motifs......Page 385
Assemblies of Al13 Using Superalkali Countercations......Page 388
Spin Accommodation and Reactivity of Aluminum Clusters
......Page 390
References......Page 393
References......Page 566
Silica as an Exceptionally Versatile Nanoscale Building Material: (SiO2)N Clusters to Bulk
......Page 396
Experimental Studies of Silica Clusters......Page 397
Theoretical Studies of Low-Energy (SiO2)N Clusters......Page 400
Optimal Control of Mode Selective Femtochemistry in Multidimensional Systems
......Page 403
Low-Energy (SiO2)7 Cluster Isomers......Page 404
Low-Energy (SiO2)8 Cluster Isomers......Page 405
Low-Energy (SiO2)10 Cluster Isomers......Page 406
Low-Energy (SiO2)11 Cluster Isomers......Page 407
Low-Energy (SiO2)12 Cluster Isomers......Page 408
(SiO2)N Cluster Ground States N=14-27......Page 409
(SiO2)N Cluster Structure N>27......Page 410
From (SiO2)N Clusters to Bulk Materials......Page 412
Evolution of (SiO2)N Energetic Stability......Page 413
References......Page 424
Introduction......Page 428
Experimental Methods......Page 429
Bare Transition Metal Clusters
......Page 430
Clusters Containing Adsorbates
......Page 432
NinO......Page 435
NinCO......Page 436
NinHm(H2)p......Page 438
FenHm(H2)p......Page 440
Magnetic Ordering in Clusters of Nonferromagnetic Transition Metals
......Page 441
Manganese Clusters......Page 442
Rare Earth Clusters......Page 443
References......Page 446
Metal Clusters, Quantum Dots, and Trapped Atoms: From
Single-Particle Models to
Correlation
......Page 450
Production and Deposition of Size-Selected Clusters......Page 451
Jellium Model of Metal Clusters......Page 453
Ultimate Jellium Model......Page 456
Triangles and Tetrahedra......Page 459
Semiconductor Quantum Dots......Page 461
Wigner Molecules......Page 467
Rotating Systems in 2D Harmonic Oscillator......Page 469
Localization of Particles at High Angular Momenta
......Page 474
Molecular Surfaces of Proteins......Page 480
Vortices in Rotating Bose Systems......Page 484
1D Harmonic Oscillator......Page 488
Quantum Rings......Page 489
Concluding Remarks......Page 492
References......Page 493
Introduction......Page 498
Optical Properties of Supported Small Silver Clusters
......Page 499
Photoabsorption and Photofragmentation of Isolated Cationic Silver Cluster-Tryptophan Hybrid Systems
......Page 505
New Reactivity Criterion Based on Internal Vibrational Energy Redistribution
......Page 510
Size Dependent Dynamics and Excited States of Anionic Gold Clusters: From Oscillatory Motion to Photoinduced Melting
......Page 515
Conclusions......Page 525
References......Page 526
Interfacing Cluster Physics with Biology at the Nanoscale
......Page 530
Introduction......Page 531
Creation of Cluster-Decorated Surfaces......Page 534
AFM for Imaging Proteins on Surfaces......Page 537
GroEL on Extended Surfaces......Page 542
HRP on Graphite and Au Clusters......Page 545
GFP and OSM Interaction with Gold Clusters......Page 551
Molecular Surfaces of GFP and OSM......Page 555
MSA Calculations: Predicting Protein Immobilization on Nanoclusters
......Page 560
Evidence for Weak Protein-Au Nanocluster Interactions
......Page 562
Summary and Conclusion......Page 565
Molecular Modeling......Page 570
Biological System Specificity......Page 571
Computational Methods in Molecular Modeling......Page 572
l-Alanine Amino Acid in Different Environments
......Page 574
Initial Structures and Computational Methods
......Page 577
Molecule Dynamics and Trajectory......Page 578
The Hydration Shell Structure......Page 581
Properties of the First Hydration Shell......Page 582
Summary and Conclusions......Page 583
References......Page 584
Index......Page 588