Modeling at the atomic scale of complex nanomaterials
Christine GOYHENEX
(Université de Strasbourg, France)
Abstract:
Nanomaterials, including nanoparticles, receive much attention because of their applications in many various fields like metallurgy, catalysis, magnetism, optics and health. On a theoretical point of view, one of the nowadays challenges is to model their structure and properties as accurately as possible in order to be able to participate to the design of new materials with targeted properties. In this work combined atomistic and ab initio calculations will be presented with applications to metallic nanoalloys. An insight will be also given in the improvement of energy models necessary to model complex nanomaterials and complex phenomena related to magnetism or adsorption.
