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

Based on first-principles calculations, the ground state configuration(Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) iscarefully identified from hundreds of possible candidates generated by RG2 code(Phys. Rev. B., 97, 014104, 2018). Cmma-CH contains four benzene molecules inits crystalline cell and all of them are inequivalent due to its Cmma symmetry.The hydrogen atoms in Cmma-CH bond to carbon atoms in each benzene with aboat-like (boat-1:DDUDDU) up/down sequence and reversed boat-1 (UUDUUD)sequence in adjacent benzene rings. It is energetically less stable than thepreviously proposed allotropes (chair, tricycle, stirrup, boat-1, boat-2 andtwist-boat) of hydrogenated graphene, but its formation energy fromhydrogenating Biphenylene sheet is remarkably lower than those forhydrogenating graphene to graphane. Our results confirm that Cmma-CH ismechanically and dynamically stable 2D hydrocarbon phase which is expectable tobe experimentally realized by hydrogenating the synthesized Biphenylene sheet.The HSE06 based band structures show that Cmma-CH is an indirect band gapinsulators with a gap of 4.645 eV.

Ground state configuration of hydrogenated Biphenylene sheet: structure,  stabilities, electronic and mechanical properties from first-principles  calculations