| Autor: |
Jones RM; Physics Department, King's College London, Strand WC2R 2LS, UK. robert.m.jones@kcl.ac.uk., Rossi K; Ecole Polytechnique Federale de Lausanne, Laboratory of Nanochemistry for Energy, 1950, Sion, Switzerland. kevin.rossi@epfl.ch., Zeni C; International School for Advanced Studies, Via Bonomea, 265, 34136 Trieste, TS, Italy. czeni@sissa.it., Vanzan M; Department of Chemical Sciences, University of Padovua, Via Marzolo1, 2, 35131,22, Padova, Italy., Vasiljevic I; Physics Department, Universitá di Milano 'La Statale', Via Celoria 16, I-20133, Italy. francesca.baletto@unimi.it., Santana-Bonilla A; Physics Department, King's College London, Strand WC2R 2LS, UK. robert.m.jones@kcl.ac.uk., Baletto F; Physics Department, King's College London, Strand WC2R 2LS, UK. robert.m.jones@kcl.ac.uk.; Physics Department, Universitá di Milano 'La Statale', Via Celoria 16, I-20133, Italy. francesca.baletto@unimi.it. |
| Abstrakt: |
A non-trivial interplay rules the relationship between the structure and the chemophysical properties of a nanoparticle. In this context, characterization experiments, molecular dynamics simulations and electronic structure calculations may allow the variables that determine a given property to be pinpointed. Conversely, a rigorous computational characterization of the geometry and chemical ordering of metallic nanoparticles and nanoalloys enables discrimination of which descriptors could be linked with their stability and performance. To this end, we introduce a modular and open-source library, Sapphire , which may classify the structural characteristics of a given nanoparticle through several structural analysis techniques and order parameters. A special focus is geared towards using geometrical descriptors to make predictions on a given nanoparticle's catalytic activity. |
