| Texto completo | |
| Autor(es): |
Nascimento, A. P. F.
;
San-Miguel, Miguel A.
;
da Silva, E. Z.
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | PHYSICAL REVIEW B; v. 89, n. 8, p. 6-pg., 2014-02-20. |
| Resumo | |
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) | |
| Processo FAPESP: | 10/16970-0 - Modelagem computacional da matéria condensada: uma abordagem em múltiplas escalas |
| Beneficiário: | Alex Antonelli |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |