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

doi:10.1016/S0009-2614(02)00739-X

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

Chemistry

Research output: Contribution to journal › Article › peer-review

28 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 language	English (US)
Pages (from-to)	524-529
Number of pages	6
Journal	Chemical Physics Letters
Volume	359
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(02)00739-X
State	Published - Jun 27 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(02)00739-X

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

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.",

author = "Lasse Jensen and \{Van Duijnen\}, \{Piet Th\} and Snijders, \{Jaap G.\} and Chong, \{Delano P.\}",

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doi = "10.1016/S0009-2614(02)00739-X",

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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.

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 - https://www.scopus.com/pages/publications/0037182987

UR - https://www.scopus.com/pages/publications/0037182987#tab=citedBy

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 -

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

Abstract

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