1.
Nanoscale
; 13(2): 1206-1212, 2021 Jan 14.
Artículo
en Inglés
| MEDLINE
| ID: mdl-33404033
RESUMEN
In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large density functional theory dataset quickly and precisely predicts experimentally observed structures. From the analysis of the structural diversity of fluorinated graphene in a wide range of synthesis temperatures, the general structural patterns are identified and the conditions for their achievement are determined. In addition, to facilitate further studies of fluorinated graphene, we present a ready-to-use GenCF code that implements the described structure generator.