Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene network.
J Comput Chem
; 44(3): 168-178, 2023 Jan 30.
Article
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| MEDLINE
| ID: mdl-35385143
ABSTRACT
Recently fabricated 2D biphenylene network is an astonishing solid-state material, which possesses unique metal-like conductive properties. At the same time, two-dimensional boron nitride network (2D-BN)-an isoelectronic and structural analogue of biphenylene network, is an insulator with a wide direct bandgap. This study investigates the relationship between the electronic properties and chemical bonding patterns for these species. It is shown that the insulating 2D-BN network possesses a strong localization of electron density on the nitrogen atoms. In turn, for a carbon-containing sheet, we found a highly delocalized electron density and an appreciable overlap of pz orbitals of neighboring C6 rings, which might be a reason for the conductive properties of the material.
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Base de datos:
MEDLINE
Idioma:
En
Revista:
J Comput Chem
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
Estados Unidos