Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles

M. Moseler, H. Häkkinen and B. v. Issendorff
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M. Moseler: Freiburg Materials Research Center
H. Häkkinen: University of Jyväskylä, Department of Physics and NanoScience Center
B. v. Issendorff: University of Freiburg, Faculty of Physics

A chapter in High Performance Computing in Science and Engineering’ 04, 2005, pp 95-105 from Springer

Abstract: 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.

Keywords: Photoelectron Spectrum; Gold Cluster; Attached Atom; Electronic Shell Structure; Noble Metal Cluster (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26589-4_11

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DOI: 10.1007/3-540-26589-9_11

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