Issue 4, 2024

Structural and electronic changes in the Ni13@Ag42 nanoparticle under surface oxidation: the role of silver coating

Abstract

Icosahedral Ni13@Ag42 is a stable nanoparticle formed by a magnetic nickel core surrounded by a silver coating that provides physical protection to the 3d metal cluster as well as antibacterial properties. In this work, we report density functional theoretical calculations to delve into a comprehensive analysis of how surface oxidation impacts the structural, electronic, magnetic, and reactivity properties of this interesting nanoparticle. To elucidate the role played by the silver coating, we compare the results with those found for the bare Ni13 cluster also subjected to surface oxidation. When Ni13 is covered by silver, we find a markedly robust behavior of the magnetic moment of the resulting nanoparticle, which remains nearly constant upon oxidation up to the rates explored, and the same holds for its overall reactivity. The obtained trends are rationalized in terms of the complex interplay between Ni–Ag and Ag–O interactions which impact the relative inter-atomic distances, charge transfer effects, spin polarization and magnetic couplings.

Graphical abstract: Structural and electronic changes in the Ni13@Ag42 nanoparticle under surface oxidation: the role of silver coating

Supplementary files

Article information

Article type
Paper
Submitted
02 ربيع الثاني 1445
Accepted
21 جمادى الأولى 1445
First published
06 جمادى الثانية 1445

Phys. Chem. Chem. Phys., 2024,26, 3117-3125

Structural and electronic changes in the Ni13@Ag42 nanoparticle under surface oxidation: the role of silver coating

R. H. Aguilera-del-Toro, F. Aguilera-Granja and A. Vega, Phys. Chem. Chem. Phys., 2024, 26, 3117 DOI: 10.1039/D3CP05043B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements