Structural and Electronic Properties of p(2×2)Phosphorus Layer on Au(100)

Abstract We present the superstructure formed during phosphorus deposition on the reconstructed Au(100)-hexagonal surface together with its electronic properties. Scanning tunneling microscopy and spectroscopy combined with X-ray diffraction are compared to first-principles calculations. All these results consistently indicate a p(2×2) phosphorus structure with P atoms in hollow sites above a strained Au(100) surface. At intermediate coverage, Au(100)-hexagonal domains coexist with the p(2×2) superstructure. For full coverage, the reconstruction is completely lifted. Structure factors deduced from theoretical calculations and those measured by diffraction are in excellent agreement and demonstrate that P atoms induce significant Au strain which promotes a 0.2 Å outward relaxation associated with the quadrimerization of the underlying Au atoms. From the point of view of an electronic density perspective, a peak at 3.6 eV is observed in the unoccupied states, which is also supported by density functional theory. This is explained by a transfer of electrons from the Au surface to the P atoms.

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Publication Details

Journal
The Journal of Physical Chemistry Letters
Published
2026-08-14
DOI
https://doi.org/10.1021/acs.jpclett.6c02046
Primary Topic
Surface and Thin Film Phenomena
Type
article
Field-Weighted Citation Impact
0.00

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article

Structural and Electronic Properties of p(2×2)Phosphorus Layer on Au(100)

Y. Garreau, Alessandro Coati, I. Michel, Yannick J. Dappe et al.
The Journal of Physical Chemistry Letters
Surface and Thin Film Phenomena
article

Structural and Electronic Properties of p(2×2)Phosphorus Layer on Au(100)

Y. Garreau, Alessandro Coati, I. Michel, Yannick J. Dappe, Mehdi Bouatou, Alina Vlad, Yann Girard, Jérôme Lagoute, Abhishek Karn, Alexander Smogunov, Cyril Chacon
article en

Abstract

Abstract We present the superstructure formed during phosphorus deposition on the reconstructed Au(100)-hexagonal surface together with its electronic properties. Scanning tunneling microscopy and spectroscopy combined with X-ray diffraction are compared to first-principles calculations. All these results consistently indicate a p(2×2) phosphorus structure with P atoms in hollow sites above a strained Au(100) surface. At intermediate coverage, Au(100)-hexagonal domains coexist with the p(2×2) superstructure. For full coverage, the reconstruction is completely lifted. Structure factors deduced from theoretical calculations and those measured by diffraction are in excellent agreement and demonstrate that P atoms induce significant Au strain which promotes a 0.2 Å outward relaxation associated with the quadrimerization of the underlying Au atoms. From the point of view of an electronic density perspective, a peak at 3.6 eV is observed in the unoccupied states, which is also supported by density functional theory. This is explained by a transfer of electrons from the Au surface to the P atoms.

The Journal of Physical Chemistry Letters
Institut polytechnique de Grenoble (FR), Centre National de la Recherche Scientifique (FR), Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR), Synchrotron soleil (FR), CEA Grenoble (FR), Max Planck Institute of Microstructure Physics (DE), Institut de Recherche Interdisciplinaire de Grenoble (FR), Institut Rayonnement-Matière de Saclay (FR), Centre de Nanosciences et de Nanotechnologies (FR), CEA Paris-Saclay (FR), Laboratoire Matériaux et Phénomènes Quantiques (FR), Université Grenoble Alpes (FR)
Agence Nationale de la Recherche
Openalex Percentile: Top 11%
Surface and Thin Film Phenomena
DOISourceOpenAlex
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