Quantitative Multilayer Cu(410) Structure and Relaxation Determined by QLEED

Rezwan Ahmed, Takamasa Makino, Jessiel Siaron Gueriba, Seigi Mizuno, Wilson Agerico Diño, Michio Okada

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Industrially relevant catalytically active surfaces exhibit defects. These defects serve as active sites; expose incoming adsorbates to both high and low coordinated surface atoms; determine morphology, reactivity, energetics, and surface relaxation. These, in turn, affect crystal growth, oxidation, catalysis, and corrosion. Systematic experimental analyses of such surface defects pose challenges, esp., when they do not exhibit order. High Miller index surfaces can provide access to these features and information, albeit indirectly. Here, we show that with quantitative low-energy electron diffraction (QLEED) intensity analyses and density functional theory (DFT) calculations, we can visualize the local atomic configuration, the corresponding electron distribution, and local reactivity. The QLEED-determined Cu(410) structure (Pendry reliability factor RP ≃ 0.0797) exhibits alternating sequences of expansion (+) and contraction (−) (of the first 16 atomic interlayers) relative to the bulk-truncated interlayer spacing of ca. 0.437 Å. The corresponding electron distribution shows smoothening relative to the bulk-determined structure. These results should aid us to further gain an atomic-scale understanding of the nature of defects in materials.

Original languageEnglish
Article number16882
JournalScientific reports
Volume9
Issue number1
DOIs
Publication statusPublished - Dec 1 2019

All Science Journal Classification (ASJC) codes

  • General

Fingerprint Dive into the research topics of 'Quantitative Multilayer Cu(410) Structure and Relaxation Determined by QLEED'. Together they form a unique fingerprint.

  • Cite this