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

M. M. MARISCAL; J. A. OLMOS ASAR; C. GUTIERREZ-WING; A. MAYORAL; M. J. YACAMÁN

ROYAL SOC CHEMISTRY

Lugar: UK; Año: 2010 vol. 12 p. 11785 - 11785

n 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.