[...]... functional theory Applications of these techniques to transition metal clusters of medium to very large size (up to 5000 atoms) have been reported It has been suggested that low nuclearity Ni and Pd clusters (up to about 20 atoms) tend to maximize the minimum coordination at any atom [94] On the other hand, clusters containing from a few hundred to a few thousand atoms exhibit transitions from icosahedral to. .. are fenced and, due to quantum size effects, they behave like electrons in a box and differ generally from electrons in the bulk These electrons determine the physical and chemical characteristics of metal clusters and colloids to a significant extent 4 I General Introduction Another factor deserves consideration if we are to discuss the properties and applications of metal clusters and colloids Most... basis for understanding the chemical and physical properties of small metal aggregates, whether naked or ligated, and to rationalize any observed trends On the other hand, theory is also expected to furnish quantita- 2.2 The Description of the Clusters Electronic Structure 7 tive answers and to have a definite predictive power An obvious question among the many that may be posed to theory is the one... Thermal Decomposition and Photochemical Methods Ligand Reduction and Displacement from Organometallics Metal Vapor Synthesis Preparation of Colloidal Metals in Constrained Environments Bimetallic Colloids Ligand Stabilized Metal Colloids A Comment on Ligand Stabilized Giant Molecular Clusters and Colloidal Metal Particles ... gas phase clusters (and in several cases also inorganic clusters) have interesting and novel dynamic properties as a consequence of their unusual geometric and electronic properties These aspects of clusters are beyond the scope of this presentation 2.2 The Description of the Clusters Electronic Structure The role of theory in cluster research is twofold On the one hand, theory must be able to provide... transition from the infinite crystal lattice to the molecular state In this case, not 6, 10, or 14, but 60 carbon atoms are used as cutouts of the lattice, and the free valencies are not saturated by hydrogen atoms: such nano sized cutouts are too a small t exist as a stable graphitic structure and consequently they create a spheric shape consisting of five- and six membered rings with altogether 60... aspect of the theory is currently undergoing intense development [34, 37, 43, 441 In the LDA methods, the one-electron functions are usually expanded into atomic basis sets whereby numerical orbitals, GTOs, Slater-type orbitals (STO), 2.2 The Description of the Clusters Electronic Structure 11 and the very special linearized muffin tin orbitals (LMTO) are used [37] The use of GTO’s or STOs facilitates... limit for clusters containing about 100 atoms On the other hand, pronounced cluster size dependent variations are observed for clusters having less than 100 atoms [56] 2.3 Structure and Properties of Naked Clusters 13 2.3.1 The Theoretical Description of Metal Clusters The need for theory in cluster research is quite evident since there are several properties and characteristics of bare clusters that... electron from the valence s to the valence p shell This is what actually happens in small alkaline earth metal clusters like Be, and Be, The potential energy curves for the interactions between the Be atoms in forming Be, and Be, clusters exhibit an interesting double minimum feature (Fig 2-1) [81, 831 The Be atoms are in their atomic (2s)' ( 2 ~ ) 'configuration at longer interatomic distances and the... Be5 pentagonal planar, and d) a Be, square pyramidal Distances are in atomic units Reproduced with permission from [83] 16 2 Electronic Structures of Metal Clusters and Cluster Compounds the atoms begin to modify their electronic configuration and the 2p levels become populated This corresponds to an electron promotion and the related energetic cost shows up as an increase in the total energy As the . transition from a) bulk metal via b) colloids and clusters to c) small molecular cluster species. and others in which the syntheses of clusters and colloids. book is available from the British Library. Deutsche Bibliothek Cataloguing-in-Publication Data: Clusters and colloids : from theory to applications I