Unique Bonding Nature of Carbon-Substituted Be2 Dimer inside the Carbon (sp2) Network Auteur(s): Roszak Rafal, Roszak Szczepan, Majumdar D., Firlej L., Kuchta Bogdan, Leszczynski Jerzy (Article) Publié: The Journal Of Physical Chemistry A, vol. 118 p.5727-5733 (2014) Texte intégral en Openaccess : Ref HAL: hal-01937956_v1 DOI: 10.1021/jp504618h WoS: 000339930000016 Exporter : BibTex | endNote 5 Citations Résumé: Controlled doping of active carbon materials (viz., graphenes, carbonnanotubes etc.) may lead to the enhancement of their desired properties. The leaststudied case of C/Be substitution offers an attractive possibility in this respect. Theinteractions of Be2 with Be or C atoms are dominated by the large repulsive Pauliexchange contributions, which in turn offsets the attractive interactions leading torelatively small binding energies. The Be2 dimer, e.g., after being doped inside a planarcarbon network, undergoes orbital adjustments due to charge transfer and unusualintermolecular interactions and is oriented perpendicular to the plane of the carbonnetwork with the Be−Be bond center located inside the plane. The present theoreticalinvestigation on the nature of bonding in C/Be2 exchange complexes, using state of theart quantum chemical techniques, reveals a sp2 carbon-like bonding scheme in Be2 arising due to the molecular hybridization of σand two π orbitals. The perturbations imposed by doped Be2 dimers exhibit a local character of the structural and electronicproperties of the complexes, and the separation by two carbon atoms between beryllium active centers is sufficient to considerthese centers as independent sites. |