Electronic Structure, Cohesion, and Effective Interatomic Potentials in Small Transition Metal Particles
The electronic properties of small metal particles are of interest for a variety of scientific and technical reasons. These reasons range from the development of molecular beam techniques for the production of well-characterized N-atorn particle data to efforts to understand and control clustering and segregation in alloys, and to the exploitation of chemical reactivity and selectivity essential for catalytic applications. In recent years, it has become possible to apply self-consistent field models in the framework of local density theory to provide a description of electronic energy levels and spectroscopic properties of systems of a reasonable size, say N < 100. In addition, sufficiently precise numerical methods are now available to permit the calculation of atomic binding energies and to determine the relative stability of different cluster geometries. This opens the door to fruitful interactions between “first-principles” theory and the semiempirical models used in dynamical and thermodynamical simulations, and to interpretations of current data on physically interesting systems.
KeywordsElectronic Energy Level Small Metal Particle Generalize Valence Bond Fruitful Interaction Atomic Binding Energy
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