TY - JOUR
T1 - Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60
AU - Jensen, Lasse
AU - Van Duijnen, Piet Th
AU - Snijders, Jaap G.
AU - Chong, Delano P.
N1 - Funding Information:
The Danish Research Training Council is gratefully acknowledged for financial support of L.J.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2002/6/27
Y1 - 2002/6/27
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0037182987&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037182987&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00739-X
DO - 10.1016/S0009-2614(02)00739-X
M3 - Article
AN - SCOPUS:0037182987
SN - 0009-2614
VL - 359
SP - 524
EP - 529
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -