title: Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network.
abstract: 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 Be2 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 Be2 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/Be2 exchange complexes, using state of the art quantum chemical techniques, reveals a sp(2) carbon-like bonding scheme in Be2 arising due to the molecular hybridization of σ and two π orbitals. The perturbations imposed by doped Be2 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.
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Jackson State University , Jackson, Mississippi 39217, United States.
authors.forename: Rafal
authors.initials: R
authors.lastname: Roszak
authors.forename: Szczepan
authors.initials: S
authors.lastname: Roszak
authors.forename: D
authors.initials: D
authors.lastname: Majumdar
authors.forename: Lucyna
authors.initials: L
authors.lastname: Firlej
authors.forename: Bogdan
authors.initials: B
authors.lastname: Kuchta
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D001608:Beryllium / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D005030:Ethylenes / Q000737:chemistry; D008956:Models, Chemical
chemical_list: D005030:Ethylenes; D002244:Carbon; D001608:Beryllium