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Phys Chem Chem Phys. 2010 Oct 7;12(37):11785-90. doi: 10.1039/c004229c. Epub 2010 Aug 9.

On the atomic structure of thiol-protected gold nanoparticles: a combined experimental and theoretical study.

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  • 1INFIQC-CONICET, Departamento de Matemática y Física, Fac. Cs. Químicas, Universidad Nacional de Córdoba, (5000) Cordoba, Argentina.


In the present work new findings on the structure of the S-Au interface are presented. Theoretical calculations using a new semiempirical potential, based on density functional theory and a bond-order Morse potential, are employed to simulate the adsorption process in a more realistic way. The simulation results reveal the formation of gold adatoms on the nanoparticle surface and high surface disorder due to the strong S-Au bond. Experimental data were acquired by aberration (Cs) corrected scanning transmission electron microscopy (STEM) using a high angle annular dark field detector (HAADF) that showed a great similarity with the theory predicted.

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