Magnetic phase transition in 2 nm NixCu1-x (0 ≤ x ≤ 1) clusters

Junais Habeeb Mokkath; Udo Schwingenschlögl

doi:10.1021/jp412635m

Magnetic phase transition in 2 nm NixCu1-x (0 ≤ x ≤ 1) clusters

Junais Habeeb Mokkath, Udo Schwingenschlögl

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5 Scopus citations

Abstract

NixCu1-x (0 ≤ x ≤ 1) clusters with a diameter of 2 nm (459 atoms) are modeled by a combination of basin hopping global sampling and reoptimization within spin-polarized density functional theory. The favorable structures for different Ni/Cu ratios are obtained by probing the energy landscape of face-centered cubic clusters. A sharp phase transition from nonmagnetic to ferromagnetic behavior is discovered above x = 0.4 and explained in terms of the distribution of the Ni atoms in the clusters. Small Cu magnetic moments are induced by proximity. © 2014 American Chemical Society.

Original language	English (US)
Pages (from-to)	8169-8173
Number of pages	5
Journal	The Journal of Physical Chemistry C
Volume	118
Issue number	15
DOIs	https://doi.org/10.1021/jp412635m
State	Published - Apr 2 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

Surfaces, Coatings and Films
General Energy
Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials

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title = "Magnetic phase transition in 2 nm NixCu1-x (0 ≤ x ≤ 1) clusters",

abstract = "NixCu1-x (0 ≤ x ≤ 1) clusters with a diameter of 2 nm (459 atoms) are modeled by a combination of basin hopping global sampling and reoptimization within spin-polarized density functional theory. The favorable structures for different Ni/Cu ratios are obtained by probing the energy landscape of face-centered cubic clusters. A sharp phase transition from nonmagnetic to ferromagnetic behavior is discovered above x = 0.4 and explained in terms of the distribution of the Ni atoms in the clusters. Small Cu magnetic moments are induced by proximity. {\textcopyright} 2014 American Chemical Society.",

author = "Mokkath, {Junais Habeeb} and Udo Schwingenschl{\"o}gl",

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doi = "10.1021/jp412635m",

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AU - Mokkath, Junais Habeeb

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2014/4/2

Y1 - 2014/4/2

N2 - NixCu1-x (0 ≤ x ≤ 1) clusters with a diameter of 2 nm (459 atoms) are modeled by a combination of basin hopping global sampling and reoptimization within spin-polarized density functional theory. The favorable structures for different Ni/Cu ratios are obtained by probing the energy landscape of face-centered cubic clusters. A sharp phase transition from nonmagnetic to ferromagnetic behavior is discovered above x = 0.4 and explained in terms of the distribution of the Ni atoms in the clusters. Small Cu magnetic moments are induced by proximity. © 2014 American Chemical Society.

AB - NixCu1-x (0 ≤ x ≤ 1) clusters with a diameter of 2 nm (459 atoms) are modeled by a combination of basin hopping global sampling and reoptimization within spin-polarized density functional theory. The favorable structures for different Ni/Cu ratios are obtained by probing the energy landscape of face-centered cubic clusters. A sharp phase transition from nonmagnetic to ferromagnetic behavior is discovered above x = 0.4 and explained in terms of the distribution of the Ni atoms in the clusters. Small Cu magnetic moments are induced by proximity. © 2014 American Chemical Society.

UR - http://hdl.handle.net/10754/563502

UR - https://pubs.acs.org/doi/10.1021/jp412635m

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M3 - Article

SN - 1932-7447

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SP - 8169

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JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 15

ER -

Magnetic phase transition in 2 nm NixCu1-x (0 ≤ x ≤ 1) clusters

Abstract

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