Extrapolating Energetics on Clusters and Single-Crystal Surfaces to Nanoparticles by Machine-Learning Scheme

A Bayesian linear regression scheme using a local structural similarity kernel as a descriptor is used to predict the energetics of atoms and molecules on nanoparticles. Examination of the binding energies of N, O, and NO with RhAu alloy single-crystal surfaces and particles indicates that regressio...

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Veröffentlicht in:	Journal of physical chemistry. C 2017-11, Vol.121 (47), p.26397-26405
Hauptverfasser:	Jinnouchi, Ryosuke, Hirata, Hirohito, Asahi, Ryoji
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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