Structural stability of binary $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n ( $$\hbox {M}=\hbox {Cu}$$ M = Cu , Ag, Au) clusters

Structural stability of binary $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n (... We have investigated the structural properties, stability and magnetic properties of the $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n ( $$\hbox {M} = \hbox {Cu}$$ M = Cu , Ag and Au) clusters series. The basin hopping Monte Carlo sampling method was employed to find low-energy candidates to the ground-state structures. Further density functional theory structural refinements were carried out in order to improve the physical property determinations. Stable compositions were identified, and structural and magnetic analyses were performed. Stability parameters, such as the excess energy, showed that binary particles are energetically favored over pure clusters for every composition. Structural descriptors showed that Pd–Ag and Pd–Au clusters exhibit core–shell-like arrangements, while Pd–Cu clusters present disordered mixing. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

Structural stability of binary $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n ( $$\hbox {M}=\hbox {Cu}$$ M = Cu , Ag, Au) clusters

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Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer-Verlag GmbH Germany, part of Springer Nature
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-018-2268-2
Publisher site
See Article on Publisher Site

Abstract

We have investigated the structural properties, stability and magnetic properties of the $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$ Pd 34 - n M n ( $$\hbox {M} = \hbox {Cu}$$ M = Cu , Ag and Au) clusters series. The basin hopping Monte Carlo sampling method was employed to find low-energy candidates to the ground-state structures. Further density functional theory structural refinements were carried out in order to improve the physical property determinations. Stable compositions were identified, and structural and magnetic analyses were performed. Stability parameters, such as the excess energy, showed that binary particles are energetically favored over pure clusters for every composition. Structural descriptors showed that Pd–Ag and Pd–Au clusters exhibit core–shell-like arrangements, while Pd–Cu clusters present disordered mixing.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: Jun 5, 2018

References

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