| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Mesoscale Phenomena in Functional Polycrystals and Their Nanostructures
|
| Presentation Title |
Structure, Charge Distribution and Electronic Transport Mechanism in Layered Amorphous Graphene |
| Author(s) |
Rajendra Thapa, Chinonso Ugwumadu, Kishor Nepal, David Drabold |
| On-Site Speaker (Planned) |
Rajendra Thapa |
| Abstract Scope |
Layered amorphous graphene (LAG) was created using first principles molecular dynamics simulation involving annealing at 3000K starting with a model of amorphous carbon with density around 2.4 gm/cc. The process of LAG formation involves first a conversion of non-sp2 carbon atoms into sp2 forms, followed by a transition to a fully layered structure, which we report in atomistic detail. Each layer has all threefold atoms, but with pentagons and heptagons in addition to hexagons. Space-projected-conductivity (SPC) calculations show that the conduction active part of the network within a LAG layer involves atoms part of hexagonal rings. We studied the density dependence of LAG formation by carrying out the simulation over a wide range of densities from 1.0 g/cc to 3.5g/cc. Lattice dynamics of the system will be studied using both density functional theory and machine learning potentials to compare/contrast the findings. |