화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.30, 5727-5733, 2014
Unique Bonding Nature of Carbon-Substituted Be-2 Dimer inside the Carbon (sp(2)) Network
Controlled doping of active carbon materials (viz., graphenes, carbon nanotubes etc.) may lead to the enhancement of their desired properties. The least studied case of C/Be substitution offers an attractive possibility in this respect. The interactions of Be-2 with Be or C atoms are dominated by the large repulsive Pauli exchange contributions, which in turn offsets the attractive interactions leading to relatively small binding energies. The Be-2 dimer, e.g., after being doped inside a planar carbon network, undergoes orbital adjustments due to charge transfer and unusual intermolecular interactions and is oriented perpendicular to the plane of the carbon network with the Be Be bond center located inside the plane. The present theoretical investigation on the nature of bonding in C/Be-2 exchange complexes, using state of the art quantum chemical techniques, reveals a sp(2) carbon-like bonding scheme in Be-2 arising and two g orbitals. The perturbations imposed by doped Be-2 dimers exhibit a local character of the structural and electronic properties of the complexes, and the separation by two carbon atoms between beryllium active centers is sufficient to consider these centers as independent sites.