The Concept of Localized Atomic Mobility: Unraveling Properties of Nanoparticles

Autor(es)

Capelo, Renato G. ^[1] ; Leppert, Linn ^[2] ; Albuquerque, Rodrigo Q. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Sao Carlos Inst Chem IQSC, BR-13560970 Sao Carlos, SP - Brazil

^[2] Univ Bayreuth, D-95440 Bayreuth - Germany

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry C; v. 118, n. 37, p. 21647-21654, SEP 18 2014.
• Citações Web of Science: 8

Resumo

The concept of short time scale mean-square displacement (MSD) was used to get a picture of the distribution of atomic mobilities in different layers and regions of Au and Pt nanoparticles (NPs). The NPs were simulated in vacuum at different temperatures using molecular dynamics and the embedded-atom model. The calculated atomic mobilities were greater for atoms located at corner positions, followed by atoms on edges and planes, independently of the layer analyzed. The short time scale MSD was revealed to be an excellent alternative to predict melting temperatures of small (<100 atoms) transition-metal NPs. Finally, the combination of classical (MSD) and quantum (density of states) properties brought some insight into how the catalytic activity may locally change over the NP surface. The trends found for subnanometer-sized NPs indicate that corner, kinks, and defect regions play a major role for the catalytic activity of these particles. (AU)

• Processo FAPESP: 12/02955-5 - Estudo espectroscópico de sistemas supramoleculares compostos por nanocristais de zeólita l e sua utilização na descontaminação de água com a luz solar
• Beneficiário: Rodrigo Queiroz de Albuquerque
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 14/02071-5 - Investigação teórica da agregação de complexos catiônicos de Ir(III) com potencial aplicação em LECs e OLEDs
• Beneficiário: Rodrigo Queiroz de Albuquerque
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 14/01174-5 - Análise da mobilidade atômica de nanopartículas e nanoligas de metais de transição
• Beneficiário: Renato Grigolon Capelo
• Modalidade de apoio: Bolsas no Brasil - Iniciação Científica