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Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C-60

TitleTime-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C-60
Publication TypeJournal Article
Year of Publication2002
AuthorsJensen, L, van Duijnen, PT, Snijders, JG, Chong, DP
JournalChemical Physics Letters
Volume359
Pagination524-529
Date PublishedJun
Type of ArticleArticle
ISBN Number0009-2614
Keywordsbenzene, 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.

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