Universidad Complutense de Madrid
E-Prints Complutense

sp magnetism in clusters of gold thiolates

Impacto

Downloads

Downloads per month over past year

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

[img]
Preview
PDF
Creative Commons Attribution.

733kB

Official URL: http://dx.doi.org/10.1088/1367-2630/14/1/013064


URLURL Type
http://iopscience.iop.orgPublisher


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
Additional Information:

© 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 Tecnología (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 Tecnología (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.

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

Origin of downloads

Repository Staff Only: item control page