Energetics and bonding in beryllium metallized carbon clusters

Small carbon clusters C, C2 and C3 metallized with beryllium were studied by first principles within the hybrid density functional approach with generalized gradient correction. Cluster isomer structures for the ground state and several excited states where systematically calculated for CxBey with x = 1–3 and y = 1–4 including the vibrational analysis of all states. Ionization potentials and electron affinities are calculated for the ground state cluster isomers. The thermal stability of the ground state isomers was verified within the harmonic approximation of the Helmholtz free energy up to temperatures of about 1000 K. Within the family of clusters studied, C2Be3 undergoes a solid-like structural transition at about 260 K changing from a planar structure at low temperatures to a linear isomer at high temperatures. 2007 Elsevier B.V. All rights reserved.