Prodotti della ricerca

Titolo: Self-assembling of Zinc Phthalocyanines on ZnO (10(1)over-bar0) surface through multiple time scales
Data di pubblicazione: 2011
Abstract: We adopt a hierarchic combination of theoretical methods to study the assembling of zinc phthalocyanines (ZnPcs) on a ZnO (10 (1) over bar0) surface through multiple time scales. Atomistic simulations, such as model potential molecular dynamics and metadynamics, are used to study the energetics and short time evolution (up to similar to 100 ns) of small ZnPc aggregates. The stability and the lifetime of large clusters Is then studied by means of an atomistically Informed coarse-grained model using classical molecular dynamics. Finally, the macroscopic time scale clustering phenomenon is studied by Metropolis Monte Carlo algorithms as a function of temperature and surface coverage. We provide evidence that at room temperature the aggregation is likely to occur at sufficiently high coverage, and we characterize the nature, morphology, and lifetime of ZnPc's clusters. We identify the molecular stripes oriented along [010] crystallographic directions as the most energetically stable aggregates.
Tipologia:1.1 Articolo in rivista

File in questo prodotto:
ACS Nano - Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales.pdf N/ANon specificatoAdministrator   Richiedi una copia
credits | accessibilità Università degli Studi di Cagliari
C.F.: 80019600925 - P.I.: 00443370929
note legali | privacy

Nascondi la toolbar