Trifluoromethyl stabilized 2D nitrogen clusters. A theoretical study

Abstract The stability of 2D all nitrogen clusters containing from 6 to 96 nitrogen atoms, terminated with CF3 groups has been explored using two computational models; dispersion corrected B3LYP functional and scaled opposite spin Møller-Plesset perturbation theory (SOS-MP2). Single point domain-based local pair natural orbital coupled-cluster theory calculations (DLPNO-CCSD(T)) was used for further energy refinement. All systems were found to be minima and their stability increases with CF3/N ratio. Larger clusters and anion radicals were not dynamically stable while some of the cation radicals were found to be minima on potential energy surface. The mechanism of cluster stabilization by CF3 groups is related with interaction of orbitals holding lone electron pairs and antibonding sigma orbitals.