Book of Abstracts Book of Abstracts - Universität Konstanz

B - 47
Computational Electron Spectroscopy – A Powerful Tool for Studies of
Clusters
Julius Jellinek
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
A new highly accurate scheme for computation of the electron energy spectra within the
density functional theory [1] will be sketched, and the results of its application to one- and twocomponent
metal clusters will be presented and analyzed. The analysis will include the
evolution of the spectra with the cluster size [2-4], structure [4-5], charge state [2-4], and
composition [6]. The computed results will be compared with the available experimental data
[7,8], and their role in the interpretation of these data will be illustrated. The discussion will
include analysis of the phenomenon of size-induced nonmetal-to-metal transition, which defines
the limits of miniaturization in nanoelectronics, and the possible relationship between this
phenomenon and the photonic and catalytic properties of clusters/nanoparticles.
References
[1] J. Jellinek and P. H. Acioli, J. Chem. Phys. 118, 7783 (2003).
[2] P. H. Acioli and J. Jellinek, Phys. Rev. Lett. 89, 213402 (2002).
[3] J. Jellinek and P. H. Acioli, J. Phys. Chem. A 106, 10919 (2002); 107, 1670 (2003).
[4] J. Jellinek and P. H. Acioli, in Metal Ligand Interaction in Molecular-, Nano- and Macro-Systems
in Complex Environments, N. Russo, D. R. Salahub, and M. Witko (Eds.), Kluwer Academic
Publishers, Dordrecht, 2003, p. 121.
[5] P. H. Acioli and J. Jellinek, Eur. Phys. J. D 24, 27 (2003).
[6] P. H. Acioli and J. Jellinek, to be published.
[7] O. C. Thomas, W. Zheng, S. Xu, and K. Bowen, Phys. Rev. Lett. 89, 213403 (2002).
[8] L.-S. Wang et al., to be published.
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