Ab initio Surface Phase Diagram of Sn/Cu (001): Reconciling Experiments with Theory Ab INITIO SURFACE PHASE DIAGRAM of ... LEE et al.

Ji Hwan Lee, Jongmin Yun, Taehun Lee, Aloysius Soon

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1 Citation (Scopus)

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.

Original languageEnglish
Article number034010
JournalPhysical Review Applied
Volume8
Issue number3
DOIs
Publication statusPublished - 2017 Sep 15

Bibliographical note

Funding Information:
We gratefully acknowledge the support from the National Research and Development Program of Ministry of Science, ICT and Future Planning (Project No. 2017M3A7B4032124). Computational resources have been kindly provided by the KISTI Supercomputing Center (Grant No. KSC-2017-C3-0008) and the Australian National Computational Infrastructure (NCI). We thank Dr. L. O. Paz-Borbón for the helpful discussions regarding this work.

Publisher Copyright:
© 2017 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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