2026-04-17T01:26:16Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1657992025-12-04T20:56:07Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Olobardi, Sofia
author
Fortunelli, Alessandro
author
Stener, Mauro
author
Viñes Solana, Francesc
author
Vega Dominguez, Lorena
author
Neyman, Konstantin M.
2020-06-16T10:35:10Z2020-09-26T05:10:26Z2019-09-262020-06-16T10:35:11Z
A series of core@shell and layered ordered phases of AgPt bimetallic nanoparticles has been studied with Ag:Pt = 3:1 and 6:1 atomic compositions and sizes from 116 to 201 atoms. The elementary chemical order has been established by using a recent method (TOP), which assigns energy according to different topological degrees of freedom. The TOP lowest-energy structures, confirmed by density functional calculations, are then studied by time dependent density functional theory in order to calculate optical properties. The present study shows that for AgPt nanoparticles with core@shell structure the optical properties are sensitive to both the Pt concentration and system size. Spectral trends related to chemical order have also been identified.
(c) American Chemical Society , 2019 info:eu-repo/semantics/openAccess
NanopartÃcules
Argent
Teoria del funcional de densitat
Nanoparticles
Silver
Density functionals
Optical properties and chemical ordering of Ag-Pt nanoalloys: a computational study
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion