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RAPETTI , Daniele

Last name: RAPETTI

First name: Daniele

2019 (v1)

Publication

Metadata-only

Density functional theory global optimization of chemical ordering in AgAu nanoalloys

RAPETTI, DANIELE Ferrando, Riccardo

The chemical ordering in AgAu nanoalloys is determined by global optimization searches at the DFT level. A simulation code based on the Basin Hopping algorithm is developed and applied to truncated octahedral nanoalloys of 38 atoms and to icosahedral nanoalloys of 55 atoms. The optimization results show a different behaviour of these clusters...

Uploaded on: April 14, 2023
May 31, 2021 (v1)

Publication

Metadata-only

Computational approaches to the study of the electronic properties, structure and functionalization of metal nanoparticles

RAPETTI, DANIELE

In this thesis, we developed and used different computational techniques to study the physicochemical properties of metal nanoparticles. We studied both bare nanoparticles and nanoparticles functionalized by organic ligands. Bare metal nanoparticles composed of two or more metal species, named nanoalloys, find application in several fields...

Uploaded on: April 14, 2023