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M: Metallphysik

M 40: Hauptvortrag Seifert

M 40.1: Hauptvortrag

Donnerstag, 27. März 2003, 14:00–14:30, IFW A

Computer simulations of metallic systems - from condensed phases to nanostructures — •Gotthard Seifert and Sybille Gemming — Institut f. Physikalische Chemie, TU Dresden

Density-functional theory based computer simulations can give a detailed insight into the geometry, electronic structure and the dynamics of metallic systems. Examples from such simulations shall illustrate the broad variety of the metallic state. The variation of the structure and electric conductivity as a function of the composition of a molten alloy stands a an example for a three dimensional bulk metallic system. What happens, if the dimensionality is reduced?
Of special interest is the transition to a quasi one dimensional system, as it has been realized in nanowires from Gold or in tubular structures (nanotubes) from carbon and metal chalcogenides. What are the specific properties of two dimensional ordered arrangements of such tubular structures?
Finally, how ”metallic” can be a ”zero” dimensional metal cluster and its organized arrangement in a bulk structure?