Chemical Physics Letters, Vol.359, No.5-6, 524-529, 2002
Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C-60
In this work we have investigated the effects of substituting carbon atoms with B and N on the second hyperpolarizability of C-60 using time-dependent density functional theory. We have calculated the second hyperpolarizability of the double substitute-doped fullerenes C58NN, C58BB and C58BN. For C-60 only small changes in the second hyperpolarizability were found when doping with either 2B or 2N. However, by doping C-60 with both B and N, creating an donor-acceptor system, an increase in the second hyperpolarizability with about 50% was found. (C) 2002 Elsevier Science B.V. All rights reserved.