XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Functional Features of Voids of Nanosized Golden Fullerenes
Eugene S. Kryachko
Bogolyubov Institute for Theoretical Physics, Kiev, 03680 Ukraine
E-mail: eugene.kryachko@ulg.ac.be
Generally speaking, an arbitrary 3D molecular structure is either space-filled, compact, without any void, or possesses some void(s) or emptiness that result in a hollow cage shape. Fullerenes, such as the buckyball C60, belong to the latter category. Similar fullerene-like structures or hollow cages have been recently discovered for other chemical elements, among which gold is a particular one – definitely, `noblesse oblige' works out – due to its rather unique properties mostly dictated by strong relativistic effects.

When one molecule interacts with another, their outer space between them is patterned by chemical bonds. In this sense, hollow molecular cages are distinguishably different. If a void of an arbitrary fullerene is of a sufficient size, it enables to form chemical
bond(s) in the interior, void space with guest atoms, ions or molecules which are trapped inside, encapsulated or confined within void. This results in the formation of so called ‘endohedral’ or @-fullerenes which are manifest in a variety of remarkable features. Therefore, by the definition, molecular hollow cages possess atoms that are capable, on the one hand, to form chemical bonds with molecules from the outer space and on the other, from the inner, void one. This implies a bifunctionality of the chemical reactivity of such molecular systems - the outer or exo-reactivity, on the one hand, and the inner, void, or endo-reactivity on the other.

The present work further pursues the theme of the void molecular reactivity [1,2] and investigates the functional features of void reactivity of nanosized golden fullerenes Au32 and higher by invoking, instead of the global characteristics, such as the ionization energy and electron affinity, which traditionally characterize chemical reactivity, the local ones: the molecular electrostatic potential, HOMO-LUMO patterns, and atomic and ionic probing species. The formation of the chemical bonding patters are studied for some encaged atoms and diatoms, and compared with the analogous endohedral C60-fullerenes. A surprising confinement propensity of the 3D space-filled cluster Au20( Td) is under consideration as well.
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1. E. S. Kryachko and F. Remacle. J. Phys.: Conf. Series 248, 012026 (2010).\\
2. E. S. Kryachko and F. Remacle. In Advances in the Theory of Quantum Systems in Chemistry and Physics. Ed. by P. Hoggan, J. Maruani, P. Piecuch, G. Delgado-Barrio, and E. J. Brändas. Springer, Berlin, 2011. Vol. B22.


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