title: On the atomic structure of thiol-protected gold nanoparticles: a combined experimental and theoretical study.
abstract: 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.
authors.affiliation: INFIQC-CONICET, Departamento de Matemática y Física, Fac. Cs. Químicas, Universidad Nacional de Córdoba, (5000) Cordoba, Argentina. marcelo.mariscal@gmail.com
authors.forename: M M
authors.initials: MM
authors.lastname: Mariscal
authors.forename: J A
authors.initials: JA
authors.lastname: Olmos-Asar
authors.forename: C
authors.initials: C
authors.lastname: Gutierrez-Wing
authors.forename: A
authors.initials: A
authors.lastname: Mayoral
authors.forename: M J
authors.initials: MJ
authors.lastname: Yacaman