Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testin...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (12), p.2497-2502
Hauptverfasser:	Shi, Hongbo, Koskinen, Pekka, Ramasubramaniam, Ashwin
Format:	Artikel
Sprache:	eng
Schlagworte:	INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY MATERIALS SCIENCE
Online-Zugang:	Volltext
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