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MO: Molekülphysik
MO 1: Posters Monday: Clusters, Fullerenes and Nanotubes
MO 1.13: Poster
Monday, April 2, 2001, 12:30–15:00, AT3
Ionized neon clusters: a molecular dynamics approach for the study of the stable structures — •Francesco Sebastianelli1, Francesco A. Gianturco1, and Ersin Yurtsever2 — 1Department of Chemistry, University of Rome, Italy — 2Department of Chemistry, Koc University, Istanbul, Turkey
Experimental and theoretical evidence suggests that rare gas cluster ions consist of an arrangement of neutral atoms bound by polarization forces to a positively charged central core. Our previous calculations (1) on Nen+ clusters, n≤ 9, using an all-electron DFT treatment that employed the full Hamiltonian of each n-atom system showed that for these small clusters the core is the dimer ion in which the distance is quite constant and very close to the one of the isolated Ne2+ molecule. Guided by these results, in the present work for the study of larger clusters we calculate the potential between a Ne2+ molecule at its optimized geometry and an atom of Ne in order to model the full potential of a Nen+ cluster as the sum of the interactions between the dimer and the remaining (n-2) neon atoms and the ones between each two neutral neon atoms. We further model the full potential as the sum of atomic potentials and compare the results to assess the competition between possible growth mechanisms within the ionized clusters.
(1) F.A. Gianturco, F. Sebastianelli, Eur. Phys. J. D 10, 399-414 (2000)