[Todos] SEMINARIO - Ab-initio Molecular Dynamics in the Nanosciences

[Damian Scherlis]

Miercoles 21 de Octubre 12.00 hs

Aula de seminarios DQIAyQF - INQUIMAE, piso 3, Pab II

*Ab-initio Molecular Dynamics in the Nanosciences*

Sandro Scandolo
The Abdus Salam International Centre for Theoretical Physics (ICTP),
Trieste, Italy

Computational modelling has become an important complementary tool to
experimental work in the understanding and control of nanostructures.
Molecular dynamics is ideally suited to explore the phase space associated
with different structural conformations of nanostructures, particularly
when the interatomic potential is determined “ab-initio”, i.e. by solving
the quantum mechanics of the electrons on the fly during the atomic
dynamics. I will show how the method can be applied to the solution of the
long-standing problem of the adsorption of alkyl thiolate chains on gold,
where we find that Au adatoms and vacancies play an unexpected but
fundamental role [1,2]. I will also show how ab-initio molecular dynamics
can be used to predict the infrared absorption of water nanoclusters, and
I will illustrate the implications that this finding has on our
understanding of the greenhouse effect [3].

[1] A. Cossaro et al., Science 321, 943 (2008)
[2] R. Mazzarello et al., Phys. Rev. Lett. 98, 016102 (2007)
[3] M.-S. Lee et al., J. Chem. Phys. 128, 214506 (2008)


-- 
Damián Scherlis Perel
Departamento de Química Inorgánica, Analítica y Química Física
Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires
damian en qi.fcen.uba.ar  54-11-4576-3378 ext. 123
http://www.qi.fcen.uba.ar/personales/scherlis.htm