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 language | English |
|---|---|
| Article number | 034010 |
| Journal | Physical Review Applied |
| Volume | 8 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2017 Sep 15 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
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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 journal › Article
TY - JOUR
T1 - Ab initio Surface Phase Diagram of Sn/Cu (001)
T2 - Reconciling Experiments with Theory Ab INITIO SURFACE PHASE DIAGRAM of ... LEE et al.
AU - Lee, Ji Hwan
AU - Yun, Jongmin
AU - Lee, Taehun
AU - Soon, Aloysius
PY - 2017/9/15
Y1 - 2017/9/15
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevApplied.8.034010
DO - 10.1103/PhysRevApplied.8.034010
M3 - Article
AN - SCOPUS:85030166381
VL - 8
JO - Physical Review Applied
JF - Physical Review Applied
SN - 2331-7019
IS - 3
M1 - 034010
ER -