Summary: Understanding nano-materials from first principles
Department of Materials and Interfaces,
Weizmann Institute of science, Rehovoth 76100
Nano-sized materials often exhibit exciting new physics and chemistry due to the role
that size and shape can play in determining the chemical, electrical, magnetic, optical,
and other properties of matter. However, many of the pertinent mechanisms are new and
sometimes poorly understood, especially given that neither traditional molecular physics
models nor traditional solid-state physics models are applicable to the intermediate nano-
size range. As a result, first principles calculations that do not rely on model assumptions
are crucial for understanding experimentally observed phenomena, predicting new ones,
and developing further qualitative "intuition" and phenomenological theory.
In this talk, I will present first principles calculations, based on density functional
theory and related methods, which elucidate novel phenomena in nano-materials.
Emphasis will be given to interpretation and prediction of concrete experimental data.
Examples will include the relation between structure and properties in nanoclusters, size-
dependence of magnetic properties in nanocrystals, and collective effects in molecular