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Structures, electronic and thermodynamic properties of NiB2n (n=7-11) and their anions: A theoretical study

Based on the Crystal structure Analysis by Particle Swarm Optimization
(CALYPSO) searching method and density functional theory (DFT),
theoretical studies about structures, electronic and thermodynamic
properties have been investigated systematically at the TPSSh/6-311+G(d)
level for NiB2n0/- (n=7-11) clusters. Results found that the lowest
energy structures possess a Ni atom-centered double ring tubular boron
structures, NiB180/- except. Relative stabilities were analyzed via
computing their vertical ionization potentials (VIP), vertical
electronic affinity (VEA), adiabatic electronic affinity (AEA),
HOMO-LUMO gaps and hardness. The infrared spectra, Raman spectra and
photoelectron spectra were computationally simulated to facilitate their
experimental characterizations. At last, aromatic properties (Nucleus
independent chemical shift) and thermodynamic properties (enthalpy and
entropy) with temperature were discussed in detailed for studied
systems.