Growth of two-dimensional covalent organic frameworks on substrates: insight from microsecond atomistic simulations.

ABSTRACT: While growing two-dimensional covalent organic frameworks (2D COFs) on substrates holds promise for producing functional monolayers, the presence of many defects in the resulting crystals often hinders their practical applications. Achieving structural order while suppressing defect formation necessitates a detailed atomic-level understanding. The key lies in understanding the polymerization process with high nano-scale accuracy, which presents significant challenges. Here, we perform microsecond atomistic molecular dynamics simulations to describe the deposition and polymerization of cyclohexa-m-phenylene on metal substrates, closely mimicking experimental conditions. Our improved approach highlights that 2D polymerization occurs through monomer addition and island coalescence, wit

SUBMITTER: Wang Z 

PROVIDER: S-EPMC11459634 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature