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

Research output: Contribution to journalArticle

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

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phase diagrams
scanning tunneling microscopy
dipole moments
platforms
electronic structure
thermodynamics
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

@article{2721f507d982446b86c8dd8f8536efad,
title = "Ab initio Surface Phase Diagram of Sn/Cu (001): Reconciling Experiments with Theory Ab INITIO SURFACE PHASE DIAGRAM of ... LEE et al.",
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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Ab initio Surface Phase Diagram of Sn/Cu (001) : Reconciling Experiments with Theory Ab INITIO SURFACE PHASE DIAGRAM of ... LEE et al. / Lee, Ji Hwan; Yun, Jongmin; Lee, Taehun; Soon, Aloysius.

In: Physical Review Applied, Vol. 8, No. 3, 034010, 15.09.2017.

Research output: Contribution to journalArticle

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