| dc.creator | Nascimento, APF | |
| dc.creator | San-Miguel, MA | |
| dc.creator | da Silva, EZ | |
| dc.date | 2014 | |
| dc.date | FEB 20 | |
| dc.date | 2014-07-30T19:19:19Z | |
| dc.date | 2015-11-26T16:55:36Z | |
| dc.date | 2014-07-30T19:19:19Z | |
| dc.date | 2015-11-26T16:55:36Z | |
| dc.date.accessioned | 2018-03-28T23:43:02Z | |
| dc.date.available | 2018-03-28T23:43:02Z | |
| dc.identifier | Physical Review B. Amer Physical Soc, v. 89, n. 8, 2014. | |
| dc.identifier | 1098-0121 | |
| dc.identifier | 1550-235X | |
| dc.identifier | WOS:000332399100004 | |
| dc.identifier | 10.1103/PhysRevB.89.085417 | |
| dc.identifier | http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/73299 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/73299 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1277169 | |
| dc.description | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
| dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.description | 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. | |
| dc.description | 89 | |
| dc.description | 8 | |
| dc.description | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
| dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.description | FAEPEX-UNICAMP | |
| dc.description | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
| dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.description | FAPESP [2010/16970-0] | |
| dc.description | CNPq [304068/2011-0] | |
| dc.description | CAPES [REDE NANOBIOTEC-BRASIL/ 04/2008] | |
| dc.language | en | |
| dc.publisher | Amer Physical Soc | |
| dc.publisher | College Pk | |
| dc.publisher | EUA | |
| dc.relation | Physical Review B | |
| dc.relation | Phys. Rev. B | |
| dc.rights | aberto | |
| dc.rights | http://publish.aps.org/authors/transfer-of-copyright-agreement | |
| dc.source | Web of Science | |
| dc.subject | Gold Nanowires | |
| dc.subject | Large Systems | |
| dc.subject | Co Oxidation | |
| dc.subject | Catalysts | |
| dc.subject | Conductance | |
| dc.subject | Adsorption | |
| dc.subject | Clusters | |
| dc.subject | O-2 | |
| dc.title | Unveiling the origin of oxygen atomic impurities in Au nanowires | |
| dc.type | Artículos de revistas | |
