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Article Dans Une Revue The Journal of Chemical Physics Année : 2018

The nature of the Pt(111)/α-Fe 2 O 3 (0001) interfaces revealed by first-principles

Résumé

Quantum-chemical ab initio calculations are performed to give a thorough description of structural, energetic and electronic properties of Pt(111)/α-Fe 2 O 3 (0001) systems by spin-polarized density functional theory, accounting for the on-site Coulomb interaction. Towards the better understanding of Pt(111)/α-Fe 2 O 3 (0001) interfaces, two terminations of α-Fe 2 O 3 (0001) surface, namely the single Fe-and the O 3-termination, are considered and coupled with the four possible (top, hcp, fcc, bridge) sites on

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Chimie
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Dates et versions

hal-03032731 , version 1 (01-12-2020)

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Agnes Mahmoud, Pierre-Marie Deleuze, Céline Dupont. The nature of the Pt(111)/α-Fe 2 O 3 (0001) interfaces revealed by first-principles. The Journal of Chemical Physics, 2018, 148, pp.204701. ⟨10.1063/1.5033366⟩. ⟨hal-03032731⟩
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