Journal
APPLIED SURFACE SCIENCE
Volume 463, Issue -, Pages 253-260Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2018.08.168
Keywords
Bromine stripes; Cu(111); Frontier orbitals; DFT; First-principles MD
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Funding
- Research Grants Council of the Hong Kong SAR [9041650]
- Guangdong-Hong Kong Technology Cooperation Funding Scheme [2017A050506048]
- National Natural Science Foundation of China [21703190]
- HKBU Strategic Development Fund
- Institute of Creativity - Hung Hin Shiu Charitable Foundation
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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 Br-Cu 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 wavefunctions 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 (root 3x root 3)R30 degrees 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).
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