Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters
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Michael Springborg
Size in combination with low symmetry makes theoretical studies of the properties of clusters a challenge. This is in particular the case when the studies also shall identify the structures of the lowest total energy. We discuss here various methods for calculating the structural, energetic, and electronic properties of nanoparticles, emphasizing that the computational method always should be chosen carefully according to the scientific questions that shall be addressed. Therefore, different approximate methods for calculating the total energy of a given structure are discussed, including the embedded-atom method and a parameterized density-functional method. Moreover, different approaches for choosing/determining the structures are presented, including an Aufbau/Abbau method and genetic algorithms. In order to illustrate the approaches we present results from calculations on metallic and semiconducting nanoparticles as well as on nanostructured HAlO.
© Oldenbourg Wissenschaftsverlag
Artikel in diesem Heft
- Preface: SFB 277: Materials Dominated by their Interfaces
- Magnetic Nanorods: Genesis, Self-Organization and Applications
- Thermodynamic and Structural Investigations of Condensates of Small Molecules in Mesopores
- Precursorchemistry with Metalalkoxides and their Use for Nano-Scaled Materials
- One-Dimensional Semiconductor Nanostructures: Growth, Characterization and Device Applications
- Nanocrystalline Metals Prepared by Electrodeposition
- Investigation of Nanocrystalline Materials Using Radioactive Isotopes
- Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters
- Photoemission Investigation of the L¯-Gap Surface States on Clean and Rare Gas-Covered Noble Metal (111)-Surfaces
- Computer Simulations of Phase Transitions and Dynamics in Confined Systems
- Quantitative Evaluation of Elastic Properties of Nano-Crystalline Nickel Using Atomic Force Acoustic Microscopy
- Mechanical Properties of Nanomaterials Examined with a NI-AFM
- Equilibrium and Nonequilibrium Behaviour of Ferrofluids – Experiments and Theory
- Combinatorial Fabrication of Thin Film-Libraries and Evaluation of their Piezoelectricity by Ultrasonic Piezo-Mode Imaging
Artikel in diesem Heft
- Preface: SFB 277: Materials Dominated by their Interfaces
- Magnetic Nanorods: Genesis, Self-Organization and Applications
- Thermodynamic and Structural Investigations of Condensates of Small Molecules in Mesopores
- Precursorchemistry with Metalalkoxides and their Use for Nano-Scaled Materials
- One-Dimensional Semiconductor Nanostructures: Growth, Characterization and Device Applications
- Nanocrystalline Metals Prepared by Electrodeposition
- Investigation of Nanocrystalline Materials Using Radioactive Isotopes
- Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters
- Photoemission Investigation of the L¯-Gap Surface States on Clean and Rare Gas-Covered Noble Metal (111)-Surfaces
- Computer Simulations of Phase Transitions and Dynamics in Confined Systems
- Quantitative Evaluation of Elastic Properties of Nano-Crystalline Nickel Using Atomic Force Acoustic Microscopy
- Mechanical Properties of Nanomaterials Examined with a NI-AFM
- Equilibrium and Nonequilibrium Behaviour of Ferrofluids – Experiments and Theory
- Combinatorial Fabrication of Thin Film-Libraries and Evaluation of their Piezoelectricity by Ultrasonic Piezo-Mode Imaging
