%0 Journal Article
%T Unique Bonding Nature of Carbon-Substituted Be2 Dimer inside the Carbon (sp2) Network
%+ Technical university of Wroclaw
%+ Laboratoire Charles Coulomb (L2C)
%+ Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL)
%+ Jackson State University (JSU)
%A Roszak, Rafal
%A Roszak, Szczepan
%A Majumdar, D.
%A Firlej, Lucyna
%A Kuchta, Bogdan
%A Leszczynski, Jerzy
%< avec comité de lecture
%Z L2C:14-394
%@ 1089-5639
%J Journal of Physical Chemistry A
%I American Chemical Society
%V 118
%N 30
%P 5727-5733
%8 2014
%D 2014
%R 10.1021/jp504618h
%Z Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Journal articles
%X 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.
%G English
%2 https://hal.science/hal-01937956/document
%2 https://hal.science/hal-01937956/file/Roszak2014.pdf
%L hal-01937956
%U https://hal.science/hal-01937956
%~ CNRS
%~ UNIV-AMU
%~ L2C
%~ INC-CNRS
%~ MADIREL
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021
%~ TEST2-HALCNRS