Unravelling morphologies and chemical ordering at the nanoscale

DIPC Seminars

Speaker
Dr. Francesca Balleto. Physics Department.King's College London
When
2014/07/01
14:00
Place
Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4, Donostia
Add to calendar
iCal
Subscribe to Newsletter
Unravelling morphologies and chemical ordering at the nanoscale The structural diversity of nanosystems is simply amazing: every chemical- physical property of a nanoparticle depends so strongly on the adopted geometry that nowadays we can think of tailoring the best nanoobject for a target application. To achieve this goal, the structural stability/instability of nanoparticles should be addressed. Our numerical approach, based on molecular dynamics, is meant for the design of noble and quasi-noble metal nanoparticles and nanoalloys in a size range between 1 to 6 nm (few tens up to thousands of atoms). Our codes include, but are not limited to, the sampling of the potential energy surface throughout basin hopping and metadynamics approaches; the study of growth processes, i.e. leading to quasi-Janus or core-shell chemical ordering; the detection of solid-solid transformations, i.e. dislocation motion allowing a decahedron to change into a FCC; melting and freezing of free and supported nanoparticles. Once the structure is unravelled, a density-functional approach is used to understand their magnetic, optical, and catalytic properties.