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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Lugar: UK; Año: 2010 vol. 12 p. 11785 - 11790

1463-9076

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 was acquired by aberration (Cs) corrected scanning transmission electron microscopy (STEM) using a high angle annular dark field detector (HAADF) showed a great similarity with the theory predicted. <!-- @page { margin: 0.79in } P { margin-bottom: 0.08in } -->