Computational NEXAFS Characterization of Molecular Model Systems for 2D Boroxine Frameworks.

ABSTRACT: The electronic properties of 2D boroxine networks are computationally investigated by simulating the NEXAFS spectra of a series of molecular models, with or without morphologic defects, with respect to the ideal honeycomb structure. The models represent portions of an irregular 2D boroxine framework obtained experimentally, as supported by the Au(111) surface. The B K-edge NEXAFS spectra are calculated within the transition potential (TP) approximation (DFT-TP). The role of the Au(111) supporting surface on the spectral features has also been investigated by comparing the calculated spectra of a defect-rich model in its free-standing and supported form. The calculated NEXAFS spectra differ from the experimental ones, as the position of the main resonance does not match in the two cases. Th

SUBMITTER: Toffoli D 

PROVIDER: S-EPMC9100003 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature