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

Abstract

AbstractParticle Swarm Optimization (CALYPSO) searching method and density functional theory (DFT) were used to study structures, electronic, and thermodynamic properties of NiB2n0/− (n = 7–11) clusters at the TPSSh/6‐311 + G(d) level of theory. 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 anisotropy of the current induced density) and thermodynamic properties (enthalpy and entropy) with temperature were discussed in detail for studied systems.