Computational Modeling and Self-Assembly Synthesis of Borazine-Based Free-Standing Molecular-Thin Films.

ABSTRACT: Boron-nitride-rich organic thin materials based on borazines have gained significant attention for their potential in nano(opto)electronic and energy storage devices. We address synthetic challenges in producing effective borazine-based thin films by proposing a dual theoretical and experimental protocol. This combines a multiscale computational approach, using density functional theory and classical molecular dynamics, with synthesis and thin-film formation via the Langmuir-Blodgett technique. The computational modeling focuses on three key properties: π-π stacking interactions, molecular steric hindrance, and dynamic self-assembly orientation. This modeling guided the selection of a borazine molecular building block and enabled the successful experimental formation of a free-standing mol

SUBMITTER: Calvani D 

PROVIDER: S-EPMC12825379 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature