[seminar] DANAS (11 sati) Seminar Prof. Z. Bacic

[seminarIF]

Poštovani,

Podsjećamo Vas na održavanje seminara na Institutu za fiziku
danas, 16. siječnja u 11 sati (u zgradi Mladen Pajić), koji
će održati prof. Zlatko Bačić sa kemijskog odsjeka New York
Universitya (NYU). Sažetak predavanja je u nastavku poruke, a
više informacija o Zlatku Bačiću možete naći na:
<http://chemistry.fas.nyu.edu/object/zlatkobacic.html>.


HYDROGEN MOLECULES INSIDE FULLERENES AND CLATHRATE HYDRATES:
QUANTUM DYNAMICS OF COUPLED TRANSLATIONAL AND ROTATIONAL
MOTIONS IN NANOCAVITIES OF DIFFERENT SIZES AND SYMMETRIES

                        Zlatko Bačić
            The department of Chemistry at NYU
               Email: zlatko.bacic at nyu.edu

Storing hydrogen by encapsulating hydrogen molecules in nanoporous
materials, e.g., clathrate hydrates, nanostructured carbon materials,
and metal-organic frameworks, has attracted a great deal of interest
in recent years. Rational design of efficient and economical materials
for hydrogen storage requires fundamental understanding of the quantum
dynamics of hydrogen molecules inside confining nanospaces differing
substantially in chemical composition, shape, size, and symmetry, as
well as of the interactions of hydrogen with a variety of host
environments. A review will be given of our recent rigorous quantum
calculations of the translation-rotation (T-R) eigenstates of H2, HD,
and D2 in C60, C70, and in the small and large cages of the structure
II (sII) clathrate hydrates. Insights gained into the T-R energy level
structure and its quantum number assignments will be discussed. Results
of the diffusion Monte Carlo calculations of the energetics and
vibrationally averaged structures of small clusters of H2 and D2
molecules in the large cage of the sII clathrate hydrates will be
presented as well, time permitting.



Srdačan pozdrav,

Voditelji seminara IF-a
(Ticijana Ban i Marko Kralj)
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