English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Ab initio total-energy density-functional methods with supercell models havebeen employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and  Au(100) surfaces. The atomic geometries of the surfaces and the preferredbonding sites of the bromine have been determined. The bonding character ofbromine with the substrates has also been studied by analyzing the electronicdensity of states and the charge transfer. The calculations show that while thefour-fold hollow-site configuration is more stable than the two-foldbridge-site topology on the Ag(100) surface, bromine prefers the bridge site onthe Au(100) surface. The one-fold on-top configuration is the least stableconfiguration on both surfaces. It is also observed that the second layer ofthe Ag substrate undergoes a small buckling as a consequence of the adsorptionof Br. Our results provide a theoretical explanation for the experimentalobservations that the adsorption of bromine on the Ag(100) and Au(100) surfacesresults in different bonding configurations.Comment: 10 pages, 4 figure, 5 tables, Phys. Rev. B, in pres

physical review. b, condensed matter

<i>Ab initio</i>calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>c</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:math>structure

Ab initiocalculations for bromine adlayers on the Ag(100) and Au(100) surfaces: Thec(2×2)structure