Theoretical study of the stable states of small carbon clustersCn(n=2–10)

Abstract

Both even-and odd-numbered neutral carbon clusters C n (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carboncarbon interactions. Many stable configurations were found and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n ≤ 5 the linear isomer is the most stable one while for n > 5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n = 2-10) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n = 2-5. PACS number(s): 36.40.Mr, 61.46.Bc, 81.05.Uw Corresponding author: A.A. Dzhurakhalov, Abdiravuf.Dzhurakhalov@ua.ac.be Fax: +32-3-2653542

Vibrational properties of nanographene

“…As shown in Ref. [28] all the C-C bonds in the chain are not identical and therefore all the spring constants between the C-atoms are expected not to be identical, which is the reason why our simple model does not give perfect agreement with our numerical data.…”

“…The lowest energy, i.e. the ground state [27,28] configurations were determined for up to N=55 carbon atoms.…”

Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations

“…Thus, we found that the structure of Si clusters inside bilayer graphene is totally different from free standing Si clusters (see, e.g., Ref. 42 ) and for N >5 resembles (but are not identical) the ones observed for carbon clusters in vacuum 41 .…”

“…where N is the number of Si atoms in the cluster, δ i is the Lindemann index of atom i and δ is the Lindemann index for the entire cluster 41 . Figure 5 shows the Lindemann index of Si 6 (circles), Si 16 (squares) and Si 24 (triangles) clusters as a function of temperature.…”

Determination of the direct double-β-decayQvalue ofZr96and atomic masses ofGulyuz1, Ariche2, Bollen3 et al. 2015Phys. Rev. C

“…The ionization potentials of 96 Zr and 12 C 8 cluster were not included in the calculation as they differ only by a few eV. However the molecular binding energy of the 12 C 8 cluster, which, in its most stable ringlike geometry, is -45.18 eV [21], is significant at our uncertainty level and was thus included in Eqn. 3.…”