Structural and electronic properties of layered nanoporous organic nanocrystals.

ABSTRACT: In this work, we present the optimized geometric stacking of several layered nanoporous organic nanocrystals (NONs) and the stacking effect on their electronic structure. Hexagonal layered structures, C₁₂H₆-h2D, B₆N₆H₆-h2D and C₆N₆-h2D are built from aromatic organic molecular units benzene, borazine and 1,3,5-triazine, respectively while oblique structures, C₁₀N₂H₄-o2D, C₈N₄H₂-o2D, C₁₀P₂H₄-o2D and C₁₀As₂H₄-o2D, are built from pyridine, 1,3-diazine, phosphinine and arsinine, respectively. Our density functional theory calculations show stacking energy profiles of NONs that are similar

SUBMITTER: Moses IA 

PROVIDER: S-EPMC8694718 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature