Abstract
Resolving the atomic and electronic structures of nanoclusters represents an important preliminary for their controlled use in future nanotechnologies. Here we show through the comparison of density-functional calculations with high-resolution photoelectron spectroscopy that 1.4 nm nanoparticles of silver (negatively charged clusters of 53 to 58 atoms) are icosahedral-based structures displaying a perfect icosahedral-induced electronic shell structure for Ag −55 and slightly perturbed shell structures for the neighboring cluster sizes. At variance, 55-atom gold clusters exhibit several isomeric structures of low symmetry, with a largely diminished electronic shell structure. This surprising qualitative difference is attributed to strong relativistic bonding effects in gold.
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Moseler, M., Häkkinen, H., v. Issendorff, B. (2005). Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles. In: Krause, E., Jäger, W., Resch, M. (eds) High Performance Computing in Science and Engineering’ 04. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-26589-9_11
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DOI: https://doi.org/10.1007/3-540-26589-9_11
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