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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We have used first-principles calculations to study the structural,electronic, and thermodynamic properties of the three known forms of Rh-Schalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the firstof these materials of interest for catalysis had been studied previously withinthis approach. We find that Rh$_{17}$S$_{15}$ crystallizes in a {\emPm}\={3}{\em m} centrosymmetric structure, as believed experimentally but neverconfirmed. We show band structures and densities of states for these compounds.Finally, we also investigated the ground state structure of solid sulfur($\alpha$-S), one of the few elements that represents a challenge for fullfirst-principles calculations due to its demanding 128-atom unit cell anddispersion interactionis between S$_8$ units.

A first-principles characterization of the structure and electronic structure of $\alpha$-S and Rh-S chalcogenides