Time - dependent density functional study of the static second hyperpolarizability of BB - , NN - and BN - substituted C 60
نویسندگان
چکیده
In this work we have investigated the effects of substituting carbon atoms with B and N on the second hyperpolarizability of C60 using time-dependent density functional theory. We have calculated the second hyperpolarizability of the double substitute-doped fullerenes C58NN, C58BB and C58BN. For C60 only small changes in the second hyperpolarizability were found when doping with either 2B or 2N. However, by doping C60 with both B and N, creating an donor-acceptor system, an increase in the second hyperpolarizability with about 50% was found. 2002 Elsevier Science B.V. All rights reserved.
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