@article {406, title = {Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C-60}, journal = {Chemical Physics Letters}, volume = {359}, number = {5-6}, year = {2002}, note = {ISI Document Delivery No.: 576XNTimes Cited: 14Cited Reference Count: 33}, month = {Jun}, pages = {524-529}, type = {Article}, abstract = {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.}, keywords = {benzene, CORRECT ASYMPTOTIC-BEHAVIOR, FULLERENES, HARTREE-FOCK, MOLECULAR POLARIZABILITIES, NONLINEAR-OPTICAL-PROPERTIES, PERTURBED}, isbn = {0009-2614}, url = {://000177032600027}, author = {Jensen, L. and van Duijnen, P. T. and Snijders, J. G. and Chong, D. P.} }