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Updated: Mar 31, 2026
Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Electronic structure of CoPt based systems: from bulk to nanoalloys
L Zosiak1, C Goyhenex, R Kozubski
1Institut de Physique et Chimie des Matériaux de Strasbourg, CNRS UMR 7504, Université de Strasbourg, 23 rue du Lœss, BP 43, F-67034 Strasbourg, France. M Smoluchowski Institute of Physics, Jagellonian University, Reymonta 4, 30-059 Krakow, Poland.
Abstract:
An accurate description of the local electronic structure is necessary for guiding the design of materials with targeted properties in a controlled way. For complex materials like nanoalloys, self-consistent tight-binding calculations should be a good alternative to ab initio methods, for handling the most complex and large systems (hundreds to thousands of atoms), provided that these parameterized method is well founded from ab initio ones that they intend to replace. Ab initio calculations (density functional theory) enabled us to derive rules for charge distribution as a function of structural change and alloying effects in Co and Pt based systems, from bulk to nanoalloys. A general local neutrality rule per site, orbital and species was found. Based on it, self-consistent tight-binding calculations could be implemented and applied to CoPt nanoalloys. A very good agreement is obtained between tight-binding and DFT calculations in terms of local electronic structure.
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