Title | Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C-60 |
Publication Type | Journal Article |
Year of Publication | 2002 |
Authors | Jensen, L, van Duijnen, PT, Snijders, JG, Chong, DP |
Journal | Chemical Physics Letters |
Volume | 359 |
Pagination | 524-529 |
Date Published | Jun |
Type of Article | Article |
ISBN Number | 0009-2614 |
Keywords | benzene, CORRECT ASYMPTOTIC-BEHAVIOR, FULLERENES, HARTREE-FOCK, MOLECULAR POLARIZABILITIES, NONLINEAR-OPTICAL-PROPERTIES, PERTURBED |
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. |
URL | <Go to ISI>://000177032600027 |
