Preface Acknowledgements Notation Part I. Overview and Background Topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and simple metals Part II. Density Functional Theory: 6. Density functional theory: foundations 7. The Kohn-Sham ansatz 8. Functionals for exchange and correlation 9. Solving the Kohn-Sham equations Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics 13. Plane waves and grids: full calculations 14. Localized orbitals: tight binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD) 19. Response functions: photons, magnons ... 20. Excitation spectra and optical properties 21. Wannier functions 22. Polarization, localization and Berry's phases 23. Locality and linear scaling O (N) methods 24. Where to find more Appendixes References Index.

Electronic Structure: Basic Theory and Practical Methods

The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster structures that are actually observed in experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters and then considers theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, along with methods for modeling elementary constituent interactions and for global optimization on the cluster potential-energy surface. After that, a section on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions and of melting, with its size dependence. The last section is devoted to the growth kinetics of free nanoclusters and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

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Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Atomically precise pieces of matter of nanometer dimensions composed of noble metals are new categories of materials with many unusual properties. Over 100 molecules of this kind with formulas such as Au25(SR)18, Au38(SR)24, and Au102(SR)44 as well as Ag25(SR)18, Ag29(S2R)12, and Ag44(SR)30 (often with a few counterions to compensate charges) are known now. They can be made reproducibly with robust synthetic protocols, resulting in colored solutions, yielding powders or diffractable crystals. They are distinctly different from nanoparticles in their spectroscopic properties such as optical absorption and emission, showing well-defined features, just like molecules. They show isotopically resolved molecular ion peaks in mass spectra and provide diverse information when examined through multiple instrumental methods. Most important of these properties is luminescence, often in the visible–near-infrared window, useful in biological applications. Luminescence in the visible region, especially by clusters prot...

Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles

The jellium model of simple metal clusters has enjoyed remarkable empirical success, leading to many theoretical questions. In this review, we first survey the hierarchy of theoretical approximations leading to the model. We then describe the jellium model in detail, including various extensions. One important and useful approximation is the local-density approximation to exchange and correlation effects, which greatly simplifies self-consistent calculations of the electronic structure. Another valuable tool is the semiclassical approximation to the single-particle density matrix, which gives a theoretical framework to connect the properties of large clusters with the bulk and macroscopic surface properties. The physical properties discussed in this review are the ground-state binding energies, the ionization potentials, and the dipole polarizabilities. We also treat the collective electronic excitations from the point of view of the cluster response, including some useful sum rules.

/pdf/the-physics-of-simple-metal-clusters-self-consistent-jellium-3u9wf8r66h.pdf

The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches

http://myweb.rz.uni-augsburg.de/~eckern/WEH-287/ABSTRACTS/ruitenbeek.pdf

Quantum properties of atomic-sized conductors

Mass spectra are presented for sodium clusters of $N$ atoms per cluster ($N=4\ensuremath{-}100$) produced in a supersonic expansion with argon carrier gas. The spectra show large peaks or steps at $N=8, 20, 40, 58, \mathrm{and} 92$. These can be understood in terms of a one-electron shell model in which independent delocalized atomic $3s$ electrons are bound in a spherically symmetric potential well.

Electronic Shell Structure and Abundances of Sodium Clusters

Molecular-beam deflection measurements of the static electric polarizability per atom, \ensuremath{\alpha}/N, are reported for sodium clusters up to N=40. The quantity \ensuremath{\alpha}/N decreases from the atomic polarizability to approximately 150% of the bulk value, at N=40. Potassium-cluster polarizabilities follow closely the same pattern up to N=20. There is some correlation between the polarizabilities and previously observed electronic shell structure.

Winston A. Saunders

Papers

Electronic Shell Structure and Abundances of Sodium Clusters

Polarizability of alkali clusters

Photoionization and shell structure of potassium clusters.

Electronic shell structure in potassium clusters

Structural dissimilarities between small II-VI compound clusters: MgO and CaO.