Unravelling morphologies and chemical ordering at the nanoscale
DIPC Seminars
- Speaker
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Dr. Francesca Balleto. Physics Department.King's College London
- When
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2014/07/01
14:00 - Place
- Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4, Donostia
- Add to calendar
-
iCal
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.