In search of non-conventional surface oxidic motifs of Cu on Au(111)

Taehun Lee, Yonghyuk Lee, Kisung Kang, Aloysius Soon

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Growing ultrathin oxide layers on metal surfaces presents a new class of low-dimensional nanomaterials with exceptional chemical and physical properties. These "new oxides" can be used in many niche technologies and applications such as nanoscale electronics and heterogeneous nanocatalysis. In this work, we study the formation of surface oxidic structures and motifs of Cu, supported on the Au(111) substrate, using first-principles density-functional theory calculations in conjunction with an ab initio atomistic thermodynamics model. In particular, we systematically examine and analyze the detailed atomic structure and surface energetics of various oxidic motifs of Cu on Au(111), in particular, p2, p2s, p2(6q6) and the newly suggested metastable p2(6q6) + O3, in comparison to both the binary O/Cu(111) and O/Au(111) systems. Depending on the oxygen atmosphere and the type of surface defects introduced in the oxidic layer, various non-conventional, non-hexagonal surface oxidic motifs of Cu could be obtained. Our theoretical results agree with recent scanning tunneling microscopy (STM) experiments and we propose that metastable non-hexagonal surface motifs may pave a way to pursue further studies of these interesting complex surface oxidic layers on various metal supports.

Original languageEnglish
Pages (from-to)7349-7358
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number10
DOIs
Publication statusPublished - 2016 Jan 1

Fingerprint

Oxides
oxides
surface defects
Metals
atomic structure
chemical properties
metal surfaces
scanning tunneling microscopy
surface layers
physical properties
Surface defects
Scanning tunneling microscopy
density functional theory
Nanostructured materials
atmospheres
thermodynamics
Chemical properties
Density functional theory
oxygen
Electronic equipment

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Lee, Taehun ; Lee, Yonghyuk ; Kang, Kisung ; Soon, Aloysius. / In search of non-conventional surface oxidic motifs of Cu on Au(111). In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 10. pp. 7349-7358.
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In search of non-conventional surface oxidic motifs of Cu on Au(111). / Lee, Taehun; Lee, Yonghyuk; Kang, Kisung; Soon, Aloysius.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 10, 01.01.2016, p. 7349-7358.

Research output: Contribution to journalArticle

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