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Thermodynamic stability of Pd–Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang–Landau sampling

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2022Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 24, pages 15,452-15,461 (issn: 1463-9076, eissn: 1463-9084,

Authors: Yusuke Nanba; Michihisa Koyama;

doi: 10.1039/d2cp01848a

pmid: 35712830

Thermodynamic stability of Pd–Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang–Landau sampling

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Abstract

Composition, size, and structure dependences of stable configuration of Pd–Ru alloy nanoparticles under finite temperature were theoretically investigated by using density functional theory calculation, multiple regression, and Wang–Landau sampling.

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