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

Abstract

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 γav 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