Berlin 2001 – wissenschaftliches Programm
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MO: Molekülphysik
MO 1: Posters Monday: Clusters, Fullerenes and Nanotubes
MO 1.21: Poster
Montag, 2. April 2001, 12:30–15:00, AT3
Evidence of temporary anion states of fullerene C20 from resonant low-energy electron scattering — •G. Kashenock1, F.A. Gianturco1, N. Sanna1, and 2 — 1Department of Chemistry, University of Rome, Italy — 2
We present the results of the first theoretical and computational study on e− + C20 scattering. The existence of the smallest fullerene C20 and the stability of such a strained conformation was intensely debated [1,2].
Both bound (C20 ground state at the B3LYP/D95* level of MO theory suffering Yahn-Teller distortion) and continuum electrons are described within the single-centre expansion approach [3]. The interaction potential involves static, model exchange (FEGE and semiclassical) and DFT correlation-polarizational parts. Coupled scattering equation are solved by the Volterra integral method.
We report the ab initio results for scattering observables which provide a benchmark test for experiments since the elastic cross sections at the scattering energy range of 1-5 eV reveal strong and complex resonance structures which are a manifestation of the several metastable negative ion states. The parameters of these resonances are evaluated. We have analysed the eigenvector of the eigenphase sum to describe a mechanism of captured electron escaping through centrifugal barriers. The resonances are also interpreted in terms of virtual MOs.
[1] S.Sokolova et al. Chem.Phys.Lett. 323, 229 (2000).
[2] H.Prinzbach et al. Nature 407, 60 (2000).
[3] F.A.Gianturco et al. Supercomputing, Collision Process and Applications Ed.K.Bell (New York: Plenum 1999).