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