Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Language

English

Abstract

Understanding long-range adsorbate-adsorbate interactions on surfaces, such as halogens on metal surfaces, is important in the fields of electrochemistry, catalysis, and thin film growth. In this work, we computationally studied bromine (Br) stripe formations on Cu(1 1 1). These stripes are found to be surface-mediated and temperature-modulated; they are facilitated by BrCu bonding guided by self-patterning of Cu(1 1 1) surface frontier orbitals and by strain release induced stripe migration in a thermal bath. The calculated surface wave-functions in frontier occupied states show stripe-like electron distributions and thus the favorable sites of Br adsorption on Cu(1 1 1) are also stripe-like. The temperature effect is notable in that the thermal energy of 50 K easily dominates Br stripe gathering in (√3×√3)R30° structures. Corresponding electron stripes on the surface could be generated, widened, shrunk or removed depending on spacing changes of Br stripes, thus reflecting diverse and changeable formation features for dynamic patterns of adsorbates on Cu(1 1 1).

Keywords

Bromine stripes, Cu(1 1 1), Frontier orbitals, DFT, First-principles, MD

Publication Date

1-2019

Source Publication Title

Applied Surface Science

Volume

463

Start Page

253

End Page

260

Publisher

Elsevier

DOI

10.1016/j.apsusc.2018.08.168

Link to Publisher's Edition

https://doi.org/10.1016/j.apsusc.2018.08.168

ISSN (print)

01694332

Available for download on Friday, January 01, 2021

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