Publication: sp magnetism in clusters of gold thiolates
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2012-01-31
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IOP Publishing
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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.
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© IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
We gratefully acknowledge support from the Basque Departamento de Educacion and the UPV/EHU (grant no. IT-366-07), the Spanish Ministerio de Innovacion, Ciencia y TecnologÃa (grant numbers MAT2009-14741-C02-01, CSD2007-00010 and FIS2007-66711-C02-02) and the ETORTEK research program funded by the Basque Departamento de Industria and the Diputacion Foral de Guipúzcoa. We also thank Professor M Stott for a critical reading of the manuscript.
We gratefully acknowledge support from the Basque Departamento de Educación and the UPV/EHU (grant no. IT-366-07), the Spanish Ministerio de Innovación, Ciencia y TecnologÃa (grant numbers MAT2009-14741-C02-01, CSD2007- 0010 and FIS2007-66711-C02-02) and the ETORTEK research program funded by the Basque Departamento de Industria and the Diputación Foral de Guipúzcoa. We also thank Professor M Stott for a critical reading of the manuscript.