DFT calculations of static dipole polarizabilities and hyperpolarizabilities for the boron clusters Bn (n=3–8,10)

The static electric dipole polarizabilities and second‐order hyperpolarizabilities of several bare boron clusters have been calculated with density functional theory. The average second‐order hyperpolarizability γ_av reaches a saturation limit of about 50,000 a.u. already with B₅ for a given type of structure. The average polarizability per atom shows overall a decrease with increasing cluster size, while the average second hyperpolarizability per atom first increases from B₃ to B₆, and then starts to decrease. For the noncentrosymmetric clusters dipole moments and first‐order hyperpolarizabilities are reported. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 78: 131–135, 2000