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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Density functional theory is applied to study the mechanism of theStone-Wales defect formation in pure and nitrogen-doped dodecahedral C$_{20}$fullerenes. The molecular structures of initial and defected cages as well astransition states dividing them are obtained. Depending on the number ofnitrogen atoms and their relative position in the cage, Stone-Wales defect isformed through the single additional intermediate state or directly. Theactivation energy barrier of the defect formation reduces from 4.93 eV in pureC$_{20}$ to 2.98 eV in single-doped C$_{19}$N, and reaches $\sim$ 2 eV underfurther doping. All nitrogen-doped fullerenes considered possess high kineticstability at room temperature. However, they become much less stable attemperatures of about 750 K that are typical for the fullerene annealingprocess.

Stone-Wales defects in nitrogen-doped C$_{20}$ fullerenes: Insight from $\textit{ab initio}$ calculations