The evolution of bonding and thermodynamic properties of boron-doped small carbon clusters: an ab initio study

Abstract

Theoretical studies on BC(n) (n=1-6) clusters are carried out using density functional theory, Møller-Plesset second-order perturbation theory (MP2), coupled-cluster calculations including up to triple excitations (CCSD(T)), and higher-level approaches. All possible isomers depending on the positions of the boron atom are generated and the lowest-energy isomers are determined for doublet and quartet electronic states. The three potential evolution paths of the clusters are determined as a function of their size. The energetic and electronic consequences for the increased size of structures differ significantly, which leads to representatives of the ground electronic state from different structural groups. The ab initio calculated thermal functions allow enhancements to the available atomization energies and improve the agreement between the calculated and experimental heat content.