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Contents vii 2.5 Practical Aspects of DDA Simulations 113 2.5.1 General Applicability 113 2.5.2 System Requirements 114 2.5.3 Free Parameters 115 2.5.4 Available Codes 117 2.6 Accuracy of the DDA 119 3 Size and Shape Dependence of Localized Surface Plasmon Resonances 137 S. D’Agostino 3.1 Introduction 138 3.2 Size Dependence 139 3.2.1 Small Nanoparticles and Surface Damping 139 3.2.2 Large Nanoparticles and Higher-Order Modes 140 3.3 Shape Dependence 144 3.3.1 Radially Symmetric Nanoparticles 144 3.3.1.1 Ellipsoids and spheroids 144 3.3.1.2 Cylinders and disks 146 3.3.2 Prisms and Finite-Number Facets Nanoparticles 148 3.3.2.1 Cubes 148 3.3.2.2 Triangular prisms 150 3.3.3 Polyhedral Nanoparticles 152 3.3.3.1 Truncated cubes 152 3.3.3.2 Rounded, regular and marks decahedral nanoparticles 153 3.3.4 Multi-Tips Objects 156 3.3.4.1 Stars 156 3.3.4.2 Urchins-like nanoparticles 157 3.3.5 Void Nanoparticles 161 3.3.5.1 Nanoshells 161 3.3.5.2 Void cubes 164 3.4 Conclusions 165 4 Computational Molecular Photophysics 175 E. Fabiano 4.1 Introduction 175 4.2 Electronic Excitations 177
viii Contents 4.2.1 Electronic Absorption Spectrum 180 4.2.2 Vibrational Contributions 182 4.3 Photophysics 184 4.3.1 Semiclassical Description of Internal Conversion and Inter-System Crossing 187 4.4 Computational Methods for Excited States 190 4.4.1 Configuration Interaction 194 4.4.2 Time-Dependent Density Functional Theory 196 4.4.3 Linear Response TD-DFT 200 5 Metal–Molecule Electrodynamic Coupling 213 S. Corni 5.1 Introduction 213 5.2 The Quasi-Static Limit 217 5.3 The Point-Dipole Model of the Molecule, and the Classical Metal Nanoparticle 219 5.3.1 Light Absorption 220 5.3.2 Light Emission 225 5.3.3 Light Scattering 234 5.3.4 The Dielectric Function of the Classical Metal Nanoparticle 237 5.4 Toward an ab initio Molecular Plasmonics 243 5.4.1 Coupling the ab-initio Description of the Molecule with a Continuous Metal 243 5.4.2 Fully ab initio Description of the Molecule–Metal Nanoparticle Systems 246 PART II APPLICATIONS AND EXPERIMENTAL ASPECTS 6 Near-Fields in Assembled Plasmonic Nanostructures 261 P. K. Jain and C. Deeb 6.1 Introduction 262 6.2 Optical Properties of Metal Nanoparticles 262 6.2.1 Nanoplasmonic Field Enhancement 265 6.2.2 Tunability of the LSPR and Near-Field 266 6.3 Optical Properties of Coupled Nanoparticles 268 6.3.1 Nanoparticle Assemblies 268
Page 1 and 2: edited by Fabio Della Sala | Stefan
Page 4 and 5: H A N D B O O K O F MOLECULAR PLASM
Page 6 and 7: Contents Preface Acknowledgment xii
Page 10 and 11: Contents ix 6.3.1.1 LSPR response o
Page 12: Contents xi 10.2.4 Photochemical an
Page 15 and 16: xiv Preface metals), nano-photonics
Page 18: Acknowledgment We would like to tha

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