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

We present a theoretical study of the dynamics of H atoms adsorbed ongraphene bilayers with Bernal stacking. First, through extensive densityfunctional theory calculations, including van der Waals interactions, we obtainthe activation barriers involved in the desorption and migration processes of asingle H atom. These barriers, along with attempt rates and the energetics of Hpairs, are used as input parameters in kinetic Monte Carlo simulations to studythe time evolution of an initial random distribution of adsorbed H atoms. Thesimulations reveal that, at room temperature, H atoms occupy only onesublattice before they completely desorb or form clusters. This sublatticeselectivity in the distribution of H atoms may last for sufficiently longperiods of time upon lowering the temperature down to 0 C. The final fate ofthe H atoms, namely, desorption or cluster formation, depends on the actualrelative values of the activation barriers which can be tuned by doping. Insome cases a sublattice selectivity can be obtained for periods of timeexperimentally relevant even at room temperature. This result shows thepossibility for observation and applications of the ferromagnetic stateassociated with such distribution.

A theoretical study of the dynamics of atomic hydrogen on graphene bilayers