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 simul...
| Authors: | , , , , |
|---|---|
| Format: | article |
| Status: | Published version |
| Publication Date: | 2010 |
| Country: | Argentina |
| Institution: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repository: | CONICET Digital (CONICET) |
| Language: | English |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/69698 |
| Online Access: | http://hdl.handle.net/11336/69698 |
| Access Level: | Open access |
| Keyword: | Nanoparticles Thiol-Protected https://purl.org/becyt/ford/2.10 https://purl.org/becyt/ford/2 |
| Summary: | 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. |
|---|