Note: Intro -- Preface -- Contents -- Contributors -- 1 Global Optimisation Strategies for Nanoalloys -- Abstract -- 1 Introduction -- 1.1 Global Optimisation -- 1.2 Choice of Energetic Model -- 2 Nature-Inspired GO Methods -- 2.1 Evolutionary Algorithms -- 2.2 Particle Swarms -- 3 Monte Carlo-Based Methods -- 3.1 Basin Hopping -- 3.2 Advancements to MC -- 4 Other Methods -- 4.1 Simulated Annealing -- 4.2 Threshold Algorithm -- 4.3 Discrete Lattice Search -- 4.4 Metadynamics -- 5 Optimisation of Chemical Ordering -- 6 Comparing and Combining GO Methods -- 7 Nanoalloy Case Studies -- 7.1 Coinage Metal Clusters -- 7.2 Noble Metal Clusters -- 7.2.1 Group 10 Bimetallics -- 7.2.2 Noble Metal Mixed Clusters -- 7.3 Main Group-Based Clusters -- 8 Beyond Isolated, Bare Clusters -- 8.1 Surface-Supported Clusters -- 8.1.1 Density Functional Surface GO -- 8.2 Passivated Clusters -- 9 Higher Order Nanoalloys -- 10 Conclusions and Future Outlook -- Acknowledgments -- References -- 2 Structural Identification of Doped Silicon Clusters -- Abstract -- 1 Introduction -- 2 Experimental Techniques to Study Doped Si Clusters in the Gas Phase -- 2.1 Mass Spectrometric Techniques -- 2.2 Infrared Spectroscopy -- 2.3 Photoelectron Spectroscopy -- 2.4 X-Ray Absorption and Magnetic Circular Dichroism Spectroscopy -- 3 Dopant Dependent Growth Mechanisms and Properties -- 3.1 Coinage Metal Dopants (kd10(k + 1)s1) -- 3.2 Transition Metal Dopants (kdx 0  lessthan  x lessthan  10) -- 3.3 Lanthanide Dopants (kfx 0  lessthan  x  lessthan  14) -- 3.4 Non-metallic Main Group Dopants -- 4 Summary and Outlook -- Acknowledgments -- References -- 3 Structural Evolution, Vibrational Signatures and Energetics of Niobium Clusters from Nb2 to Nb20 -- Abstract -- 1 Introduction -- 2 Equilibrium Structures and Vibrational Spectra of the Clusters -- 2.1 The Dimers -- 2.2 The Trimers. , 2.3 The Tetramers -- 2.4 The Pentamers -- 2.5 The Hexamers -- 2.6 The Heptamers -- 2.7 The Octamers -- 2.8 The Nonamers -- 2.9 The Decamers -- 2.10 The Undecamers -- 2.11 The Dodecamers -- 2.12 The Tridecamers Nb13 -- 2.13 The Tetradecamers Nb14 -- 2.14 The Pentadecamers Nb15 -- 2.15 The Hexadecamers Nb16 -- 2.16 The Heptadecamers Nb17 -- 2.17 The Octadecamers Nb18 -- 2.18 The Nonadecamers Nb19 -- 2.19 The Eicosamers Nb20 -- 3 Energetic Properties -- 4 Thermodynamic Stabilities -- 5 Concluding Remarks -- Acknowledgments -- References -- 4 Submersion Kinetics of Ionized Impurities into Helium Droplets by Ring-Polymer Molecular Dynamics Simulations -- Abstract -- 1 Introduction -- 2 Methods -- 2.1 Path-Integral and Ring-Polymer Molecular Dynamics -- 2.2 Observables -- 2.3 Potential Energy Curves -- 3 Results and Discussion -- 3.1 Equilibrium Properties -- 3.2 Submersion Kinetics -- 4 Concluding Remarks -- References -- 5 Structure, Stability and Electron Counting Rules in Transition Metal Encapsulated Silicon and Germanium Clusters -- Abstract -- 1 Introduction -- 2 Transition Metal-Silicon Binary Clusters -- 2.1 Structure -- 2.2 Relative Stability of TMSin Clusters -- 3 Transition Metal-Germanium Binary Clusters -- 3.1 Experimental Studies -- 3.2 Theoretical Studies -- 4 Concluding Remarks -- Acknowledgments -- References -- 6 Transition Metal Doped Boron Clusters: Structure and Bonding of BnM2 Cycles and Tubes -- Abstract -- 1 Introduction -- 2 Structural Trend of Pure Boron Clusters -- 3 BnM Clusters with M = Sc and Ti: Formation of Symmetrical Cycles -- 4 The Effects of Iron and Cobalt Dopants -- 4.1 The Effect of Fe -- 4.2 BnM2 and B2nM2 with M2 = Co2, Fe2 and CoFe -- 4.2.1 Geometrical Aspects -- B6M2 Clusters -- B7M2: Stabilized Cyclic Isomers -- Bimetallic Doped B12M2 -- Bimetal Doped B14M2. , 4.2.2 Geometrical Requirements of Bimetal Cyclic and Tubular Structures -- 4.2.3 Formation of Tubes from Bimetallic Tubular Units -- 5 Bimetallic Cyclic Clusters BnM2 with N = 7 and 8 -- 5.1 Geometries of B7M2 and B8M2 -- 5.2 Chemical Bonding of Bimetallic Cycles -- 5.3 Aromatic Feature of Bimetallic Boron Cyclic Structures -- 6 B14M2: When Bimetallic Tubular Structure Can Be Formed? -- 6.1 Geometrical Identifications -- 6.2 Orbital Interaction -- 6.3 Electronic Requirement -- 7 Chemical Bonding of Transition Metal Doped Boron Clusters -- 7.1 Singly Doped BnM -- 7.2 Bimetal Doped Boron Clusters: The Role of δ* MO -- 8 Concluding Remarks -- Acknowledgments -- References -- 7 Silicate Nanoclusters: Understanding Their Cosmic Relevance from Bottom-Up Modelling -- Abstract -- 1 Introduction -- 1.1 The Origin of Silicates -- 1.2 Finding Low Energy Structures of Si-O-Based Clusters -- 2 Structure and Stability of Silicon Oxide Clusters -- 2.1 Silicon Sub-Oxide Clusters -- 2.2 (SiO2)N Clusters -- 3 Nanosilicates Clusters Around Stars -- 3.1 Nucleation of Silicate Dust -- 3.2 Nanosilicates as Nuclei for H2O Ice Condensation -- 4 Summary and Outlook -- References -- 8 Magnetic Anisotropy Energy of Transition Metal Alloy Clusters -- Abstract -- 1 Introduction -- 2 Magnetic Anisotropy in Transition-Metal Alloy Clusters -- 3 Magnetic Anisotropy Energy -- 4 Applications to Transition Metal Mixed Clusters -- 5 Conclusions -- Acknowledgments -- References -- 9 Growth Pattern and Size-Dependent Properties of Lead Chalcogenide Nanoclusters -- Abstract -- 1 Introduction -- 2 Experimental Analysis of PbX (X = S, Se, and Te) Clusters -- 2.1 Early Work -- 2.2 Experimental Analysis of Small Clusters -- 2.3 Cluster Beam Analysis -- 3 Structural Growth Pattern and Energetics of (PbX)n (X = S, Se, and Te) Clusters -- 3.1 Growth Mechanism. , 3.2 Stability and Electronic Structure -- 4 Summary and Outlook -- Acknowledgments -- References -- 10 Chemical Reactivity and Catalytic Properties of Binary Gold Clusters: Atom by Atom Tuning in a Gas Phase Approach -- Abstract -- 1 Introduction -- 2 Experimental Techniques of Gas Phase Reactivity Studies -- 2.1 Production of Metal Clusters -- 2.2 Techniques for Reactivity Studies -- 3 Tuning the Reactive and Catalytic Properties of Binary Gold Clusters -- 3.1 Catalytic CO Oxidation -- 3.1.1 CO Oxidation Mediated by Gold Clusters -- 3.1.2 Activation of Molecular Oxygen by Binary Gold Clusters -- 3.1.3 Adsorption of CO on Binary Gold Clusters -- 3.1.4 CO Oxidation Mediated by Binary Gold Clusters -- 3.2 Activation and Catalytic Conversion of Methane -- 3.2.1 Activation of Methane by gold clusters -- 3.2.2 Activation of Methane by Binary Gold-Palladium Clusters -- 3.3 C-N Coupling -- 3.3.1 C-N Coupling Mediated by Gold and Platinum Cations -- 3.3.2 C-N Coupling by Dinuclear Bimetallic Gold-Platinum Cations -- 3.4 Other Reactions -- 4 Conclusion and Perspective -- References -- Index.