Issue 24, 2013
From the journal:

RSC Advances

Core–shell and matryoshka structures in MgNi nanoalloys: a computational study

Konstantina Damianos,†a   Pavlo Solokhab  and  Riccardo Ferrando*c  

* Corresponding authors

a Dipartimento di Fisica dell'Università di Genova, Via Dodecaneso 33, Genova, Italy

b Dipartimento di Chimica e Chimica Industriale dell'Università di Genova, Via Dodecaneso 31, Genova, Italy

c Dipartimento di Fisica dell'Università di Genova, and CNR/IMEM, Via Dodecaneso 33, Genova, Italy
E-mail: ferrando@fisica.unige.it

Abstract

The structures of MgNi nanoparticles are searched for by a computational methodology combining atomistic modeling, global optimization searches and density-functional theory (DFT) calculations. Sizes of up to 45 atoms are considered for several different compositions. Core–shell structures are found in most cases. However, there are also exceptions, such as the three-shell high-symmetry matryoshka clusters Mg@Ni12@Mg32 (of anti-Mackay icosahedral geometry) and Mg@Ni12@Mg14 (of tetrahexahedral geometry). Other high-symmetry structures comprise the core–shell cubic Mg8Ni6, the tetrahexahedral cluster Mg14Ni13 and the pentadocahedral cluster Mg21Ni12. The results of the atomistic models are compared with DFT calculations, obtaining a good agreement.

Graphical abstract: Core–shell and matryoshka structures in MgNi nanoalloys: a computational study

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/C3RA40861B
Article type
Paper
Submitted
20 Feb 2013
Accepted
03 Apr 2013
First published
03 Apr 2013

RSC Adv., 2013,3, 9419-9430

Permissions

Request permissions

Core–shell and matryoshka structures in MgNi nanoalloys: a computational study

K. Damianos, P. Solokha and R. Ferrando, RSC Adv., 2013, 3, 9419 DOI: 10.1039/C3RA40861B

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