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Ayuela, A. and Crespo del Arco, Patricia and Garcia, M.A. and Hernando Grande, Antonio and Echenique, P. M. (2012) sp magnetism in clusters of gold thiolates. New journal of physics, 14 . ISSN 1367-2630
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Official URL: http://dx.doi.org/10.1088/1367-2630/14/1/013064
Abstract
Using first-principles calculations, we consider the bond between thiolate and small Au clusters, with particular emphasis on the resulting magnetic moment. The moment of pure gold clusters is 1 mu(B) for clusters with an odd number of Au atoms and zero for those with an even number. The addition of the thiolate, having an odd number of electrons itself, shifts the phase of the odd-even oscillations so that particles with an even number of Au atoms now have unit moment. Surprisingly, gold thiolate exhibits a dramatic and non-intuitive distribution of charge and spin moment. Our results show that the S-Au bond is such that sulfur does not get charge and an electron is transferred to the Au cluster. This extra electron is mainly sp in character and resides in an electronic shell below the Au surface. The calculations suggest that any thiolate-induced magnetism occurs in the gold nanoparticle and not the thiolate, and can be controlled by modifying the thiolate coverage.
Item Type: | Article |
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Additional Information: | © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft. |
Uncontrolled Keywords: | Electronic-structure; Nanoparticles; Adsorption; Approximation; Localization; Energetics; Surface; Au |
Subjects: | Sciences > Physics > Materials Sciences > Physics > Solid state physics |
ID Code: | 41705 |
Deposited On: | 10 Mar 2017 15:29 |
Last Modified: | 14 Feb 2018 15:13 |
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