Structural Diagram of AuxCu1−x Nanoparticles: Dependency of Geometry on Composition and Size

Structural Diagram of AuxCu1−x Nanoparticles: Dependency of Geometry on Composition and Size In this article, we describe a systematic molecular dynamics study of Au–Cu nanoparticles covering an ample range of sizes, elemental distributions, and relative concentrations. The interatomic interactions were described through the quantum version of the Sutton and Chen potential. Cuboctahedral particles were subjected to a heating process until reaching 2000 K, to be cooled down afterwards well below the liquid-to-solid transition. We found the dependence of the melting point with respect to the relative concentration of Au and Cu on the nanoparticles as well as its dependence with the size of the particles. We performed a structural analysis of the final configurations based on the bond order parameter, which takes a specific value depending on the geometry and crystalline structure of the particle. We found that after the heating and cooling cycle, icosahedral structures were more preponderant for particles below 5 nm in size, while truncated octahedra prevailed for larger sizes. The results were used to build a structural diagram for the particles, where we locate the most favorable geometries in function of the relative concentrations of the two metals and the size of the particles. Keywords Molecular dynamics  Gold  Copper  Nanoalloys Introduction metals, and thus http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Cluster Science Springer Journals

Structural Diagram of AuxCu1−x Nanoparticles: Dependency of Geometry on Composition and Size

Loading next page...
 
/lp/springer_journal/structural-diagram-of-auxcu1-x-nanoparticles-dependency-of-geometry-on-Ih96g2n53n
Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Chemistry; Catalysis; Inorganic Chemistry; Physical Chemistry; Nanochemistry
ISSN
1040-7278
eISSN
1572-8862
D.O.I.
10.1007/s10876-018-1399-x
Publisher site
See Article on Publisher Site

Abstract

In this article, we describe a systematic molecular dynamics study of Au–Cu nanoparticles covering an ample range of sizes, elemental distributions, and relative concentrations. The interatomic interactions were described through the quantum version of the Sutton and Chen potential. Cuboctahedral particles were subjected to a heating process until reaching 2000 K, to be cooled down afterwards well below the liquid-to-solid transition. We found the dependence of the melting point with respect to the relative concentration of Au and Cu on the nanoparticles as well as its dependence with the size of the particles. We performed a structural analysis of the final configurations based on the bond order parameter, which takes a specific value depending on the geometry and crystalline structure of the particle. We found that after the heating and cooling cycle, icosahedral structures were more preponderant for particles below 5 nm in size, while truncated octahedra prevailed for larger sizes. The results were used to build a structural diagram for the particles, where we locate the most favorable geometries in function of the relative concentrations of the two metals and the size of the particles. Keywords Molecular dynamics  Gold  Copper  Nanoalloys Introduction metals, and thus

Journal

Journal of Cluster ScienceSpringer Journals

Published: May 29, 2018

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off