Theoretical investigation on the two-photon absorption of C60

Xin Zhou; Ai Min Ren; Ji Kang Feng

doi:10.1016/j.theochem.2004.05.009

Theoretical investigation on the two-photon absorption of C₆₀

Xin Zhou^*
, Ai Min Ren
, Ji Kang Feng

^*Corresponding author for this work

Jilin University
College of Chemistry

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

17 Scopus citations

Abstract

We present a theoretical study on the two-photon absorption (TPA) properties of C₆₀. On the basis of the equilibrium geometry optimized by B3LYP/6-31G method, we employ the ZINDO method combined SOS formula to investigate the second hyperpolarizability and TPA cross section of C ₆₀. The calculated result of the real part of the second hyperpolarizability of C₆₀ is in good agreement with the previous calculation and the experimental observation. In the 400-1000 nm range of TPA wavelength, we calculated TPA cross sections corresponding to all two photon allowed states. As a result, we find that there is only a TPA cross section maximum - 995.7×10^-50cm⁴s/photon at 518 nm. Another interesting phenomenon is that C₆₀ possesses the distinct TPA process in contrast to other conjugated molecules in terms of three-state approximation. This paper provides a theoretical basis of further studying TPA properties of C₆₀.

Original language	English
Pages (from-to)	237-242
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	680
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2004.05.009
State	Published - 5 Jul 2004
Externally published	Yes

Keywords

C60
Two-photon absorption
ZINDO-SOS

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10.1016/j.theochem.2004.05.009

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title = "Theoretical investigation on the two-photon absorption of C60",

abstract = "We present a theoretical study on the two-photon absorption (TPA) properties of C60. On the basis of the equilibrium geometry optimized by B3LYP/6-31G method, we employ the ZINDO method combined SOS formula to investigate the second hyperpolarizability and TPA cross section of C 60. The calculated result of the real part of the second hyperpolarizability of C60 is in good agreement with the previous calculation and the experimental observation. In the 400-1000 nm range of TPA wavelength, we calculated TPA cross sections corresponding to all two photon allowed states. As a result, we find that there is only a TPA cross section maximum - 995.7×10-50cm4s/photon at 518 nm. Another interesting phenomenon is that C60 possesses the distinct TPA process in contrast to other conjugated molecules in terms of three-state approximation. This paper provides a theoretical basis of further studying TPA properties of C60.",

keywords = "C60, Two-photon absorption, ZINDO-SOS",

author = "Xin Zhou and Ren, \{Ai Min\} and Feng, \{Ji Kang\}",

year = "2004",

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day = "5",

doi = "10.1016/j.theochem.2004.05.009",

language = "英语",

volume = "680",

pages = "237--242",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

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}

TY - JOUR

T1 - Theoretical investigation on the two-photon absorption of C60

AU - Zhou, Xin

AU - Ren, Ai Min

AU - Feng, Ji Kang

PY - 2004/7/5

Y1 - 2004/7/5

N2 - We present a theoretical study on the two-photon absorption (TPA) properties of C60. On the basis of the equilibrium geometry optimized by B3LYP/6-31G method, we employ the ZINDO method combined SOS formula to investigate the second hyperpolarizability and TPA cross section of C 60. The calculated result of the real part of the second hyperpolarizability of C60 is in good agreement with the previous calculation and the experimental observation. In the 400-1000 nm range of TPA wavelength, we calculated TPA cross sections corresponding to all two photon allowed states. As a result, we find that there is only a TPA cross section maximum - 995.7×10-50cm4s/photon at 518 nm. Another interesting phenomenon is that C60 possesses the distinct TPA process in contrast to other conjugated molecules in terms of three-state approximation. This paper provides a theoretical basis of further studying TPA properties of C60.

AB - We present a theoretical study on the two-photon absorption (TPA) properties of C60. On the basis of the equilibrium geometry optimized by B3LYP/6-31G method, we employ the ZINDO method combined SOS formula to investigate the second hyperpolarizability and TPA cross section of C 60. The calculated result of the real part of the second hyperpolarizability of C60 is in good agreement with the previous calculation and the experimental observation. In the 400-1000 nm range of TPA wavelength, we calculated TPA cross sections corresponding to all two photon allowed states. As a result, we find that there is only a TPA cross section maximum - 995.7×10-50cm4s/photon at 518 nm. Another interesting phenomenon is that C60 possesses the distinct TPA process in contrast to other conjugated molecules in terms of three-state approximation. This paper provides a theoretical basis of further studying TPA properties of C60.

KW - C60

KW - Two-photon absorption

KW - ZINDO-SOS

UR - https://www.scopus.com/pages/publications/4143125437

U2 - 10.1016/j.theochem.2004.05.009

DO - 10.1016/j.theochem.2004.05.009

M3 - 文章

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SN - 0166-1280

VL - 680

SP - 237

EP - 242

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Theoretical investigation on the two-photon absorption of C₆₀

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Keywords

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