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Ab initio Surface Phase Diagram of Sn/Cu(001): Reconciling Experiments with Theory

Ji-Hwan Lee, Jongmin Yun, Taehun Lee, and Aloysius Soon*

  • Department of Materials Science and Engineering, Yonsei University, Seoul 03722, Korea

  • *Corresponding author. aloysius.soon@yonsei.ac.kr
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Phys. Rev. Applied 8, 034010 – Published 15 September, 2017

DOI: https://doi.org/10.1103/PhysRevApplied.8.034010

Abstract

Despite numerous experimental and theoretical studies on the highly miscible Sn/Cu(001) system, a conclusive detailed atomic picture of this rich alloy surface phase diagram is still warranted. Depending of the surface coverage of Sn, a rich variety of Sn/Cu(001) surface structures may be expected, ranging from the so-called phase I to phase IV. An extreme lack of atomic details about them hinders the overall comprehension of this alloy system. We focus on examining the surface energetics and thermodynamics of the Sn/Cu(001) structures to identify the low-energy structures for the experimentally observed phases I–IV. We also discuss the surface electronic structure of these low-energy Sn/Cu(001) structures in terms of their surface work functions and surface dipole moments. Finally, we compare the simulated scanning-tunneling-microscopy (STM) images of these Sn/Cu(001) phases with available experimental STM measurements. We believe this work sets a good theoretical platform for an accurate further investigation of the Sn/Cu bimetallic surface-alloy system for surface-sensitive applications in, e.g., heterogeneous nanocatalysis.

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Phys. Rev. Applied 8, 034010– Published 15 September, 2017
  • Received 15 June 2017

© 2017 American Physical Society

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