| Full text | |
| Author(s): |
Guedes-Sobrinho, Diego
[1]
;
Wang, Weiqi
[2]
;
Hamilton, Ian P.
[3]
;
Da Silva, Juarez L. F.
[1]
;
Ghiringhelli, Luca M.
[2]
Total Authors: 5
|
| Affiliation: | [1] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil
[2] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin - Germany
[3] Wilfrid Laurier Univ, Dept Chem & Biochem, Waterloo, ON N2L 3C5 - Canada
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry Letters; v. 10, n. 3, p. 685-692, FEB 7 2019. |
| Web of Science Citations: | 2 |
| Abstract | |
Gold nanoclusters have been the focus of numerous computational studies, but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate gold nanoclusters via ab initio molecular dynamics, in a range of sizes where a core shell morphology is observed. We analyze their structure and dynamics using state-of-the-art techniques, including unsupervised machine-learning nonlinear dimensionality reduction (sketch-map) for describing the similarities and differences among the range of sampled configurations. In the examined temperature range between 300 and 600 K, we find that whereas the gold nanoclusters exhibit continuous structural rearrangement, they are not amorphous. Instead, they clearly show persistent motifs: a cationic core of 1-5 atoms is loosely bound to a shell which typically displays a substructure resulting from the competition between locally spherical versus planar fragments. Besides illuminating the properties of core shell gold nanoclusters, the present study proposes a set of useful tools for understanding their nature in operando. (AU) | |
| FAPESP's process: | 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |
| FAPESP's process: | 14/22044-2 - (meta)stability of transition metal at finite temperature |
| Grantee: | Diêgo Guedes Sobrinho |
| Support Opportunities: | Scholarships abroad - Research Internship - Doctorate |