Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon.

ABSTRACT: Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties, which are strongly dependent on its structure, density and impurities. Using ab initio molecular dynamics simulations we show that the sp²/sp³ content and underlying structural order of a-C produced via liquid quenching evolve at high temperatures and pressures on sub-nanosecond timescales. Graphite-like densities ([Formula: see text] 2.7 g/cc) favor the formation of layered arrangements characterized by sp² disordered bonding resembling recently synthesized monolayer amorphous carbon (MAC), while at diamond-like densities ([Formula: see text] 3.3 g/cc) the resulting structures are dominated by disordered tetrahedral sp³ hybridization typical of diamond-li

SUBMITTER: Steele BA 

PROVIDER: S-EPMC10640601 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature