| Full text | |
| Author(s): |
Nascimento, A. P. F.
;
San-Miguel, Miguel A.
;
da Silva, E. Z.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | PHYSICAL REVIEW B; v. 89, n. 8, p. 6-pg., 2014-02-20. |
| Abstract | |
The appearance of unusually large Au-Au bond distances in linear atomic chains (LACs) of Au nanowires is commonly attributed to the presence of atomic impurities. However, the origin of those contaminants is unknown. We present a study based on density functional theory calculations using quasistatic (T = 0) and finite-temperature ab initio molecular-dynamics simulations of a possible route for the formation of atomic impurities in Au nanowires. This process starts with the adsorption of an O-2 molecule followed by a CO molecule on Au LACs, leading to the formation of an intermediate O2CO complex. Upon thermal activation at finite temperatures, the complex is able to proceed to oxidation forming a CO2 molecule and leaving an atomic O impurity in the Au LAC. (AU) | |
| FAPESP's process: | 10/16970-0 - Computational modeling of condensed matter: a multiscale approach |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |