Size-dependent reliability of empirical potentials for global optimization of Pt–Cu bimetallic clusters

Nanoscale 2026

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Authors: Xiaomin Wu, Yousi Lin, Miao He, Yuheng Chen, Hua Shi
DOI: 10.1039/d6nr01123c
Cited by: 1
References: 22

Abstract

= 38 geometries. These results show that empirical descriptors and DFT energetic competitiveness do not collapse into a single ranking, and that structural diversity from multiple EPs can broaden the Pt-Cu candidate pool when the resulting basins are filtered against first-principles calculations.

Fields of Study & Subjects

Advanced Chemical Physics Studies Machine Learning in Materials Science Electrocatalysts for Energy Conversion

Publication details

Journal / source
Nanoscale
Publisher
Royal Society of Chemistry (RSC)
Volume
18
Issue
26
Pages
14001–14012
Publication date
1 January 2026
Language
EN