Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60

Lasse Jensen, Piet Th Van Duijnen, Jaap G. Snijders, Delano P. Chong

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)524-529
Number of pages6
JournalChemical Physics Letters
Volume359
Issue number5-6
DOIs
StatePublished - Jun 27 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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