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

L. Jensen*, P.T. van Duijnen, J.G. Snijders, D.P. Chong

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

26 Citations (Scopus)

Abstract

n 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
Article numberPII S0009-2614(02)00739-X
Pages (from-to)524-529
Number of pages6
JournalChemical Physics Letters
Volume359
Issue number5-6
DOIs
Publication statusPublished - 2002

Keywords

  • NONLINEAR-OPTICAL-PROPERTIES
  • CORRECT ASYMPTOTIC-BEHAVIOR
  • PERTURBED HARTREE-FOCK
  • MOLECULAR POLARIZABILITIES
  • FULLERENES
  • BENZENE

Cite this