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

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

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...

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Bibliographic Details
Main Authors: Daniele Toffoli, Elisa Bernes, Albano Cossaro, Gabriele Balducci, Mauro Stener, Silvia Mauri, Giovanna Fronzoni
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Nanomaterials
Subjects:
DFT calculations
X-ray absorption spectroscopy
boroxine network
Online Access:https://www.mdpi.com/2079-4991/12/9/1610

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