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With a focus on platinum nanoparticles of different sizes (diameter of 1-9 nm) and shapes, we sequence their geometrical genome by recording the relative occurrence of all the non equivalent active site, classified according to the number of neighbours in their first and second coordination shell. The occurrence of sites is morphology and size dependent, with significant changes in the relative occurrence up to 9 nm. Our geometrical genome sequencing approach is immediately transferable to address the effects of the morphological polydispersivity in size-selected samples and the influence of temperature, including ionic vibrations and thermal activated processes. The proposed geometrical genome forecasts an enhancement of the catalytic reduction of molecular oxygen on stellated and anisotropic platinum twinned nanoparticles, with their shortest axes of ~2 nm, and an irreversible disruption of the Pt nanocatalysts structure above 1000 K.
The shape of metallic constrictions of nanoscopic dimensions (necks) formed using a scanning tunneling microscope (STM) is shown to depend on the fabrication procedure. Submitting the neck to repeated plastic deformation cycles makes possible to obta
Motivated by the recent development of quantitative structure-activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first principles calculations. For evaluat
We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimetallic nanopclusters via the implementation of collective variables rela
Recent years have seen great progress in our understanding of the electronic properties of nanomaterials in which at least one dimension measures less than 100 nm. However, contacting true nanometer scale materials such as individual molecules or nan
We present a simple method to prove the presence of an organic shell around silver nanoparticles. This method is based on the comparison between optical extinction measurements of isolated nanoparticles and Mie calculations predicting the expected wa