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

The static electric dipole polarizabilities and second-order hyperpolarizab ilities of several bare boron clusters have been calculated with density fu nctional theory. The average second-order hyperpolarizability gamma(av) rea ches a saturation limit of about 50,000 a.u. already with B-5 for a given t ype of structure. The average polarizability per atom shows overall a decre ase with increasing cluster size, while the average second hyperpolarizabil ity per atom first increases from B-3 to B-6, and then starts to decrease. For the noncentrosymmetric clusters dipole moments and first-order hyperpol arizabilities are reported. (C) 2000 John Wiley & Sons, Inc.