Effect of cage charges on multiphoton absorptions: First-principles study on metallofullerenes Sc 2C 2@C 68 and Sc 3N@C 68

W. D. Cheng; H. Hu; D. S. Wu; J. Y. Wang; S. P. Huang; Z. Xe; H. Zhang

doi:10.1021/jp810806b

Effect of cage charges on multiphoton absorptions: First-principles study on metallofullerenes Sc ₂C ₂@C ₆₈ and Sc ₃N@C ₆₈

W. D. Cheng
, H. Hu
, D. S. Wu
, J. Y. Wang
, S. P. Huang
, Z. Xe
, H. Zhang

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

7 Scopus citations

Abstract

A combined method of the time-dependent density functional theory (TDDFT) and sum-overstate (SOS) formula was implemented to model multiphoton absorption spectra, including two-photon absorption (2PA) and three-photon absorption (3PA), of Sc ₂C ₂@C ₆₈ and Sc ₃N@C ₆₈ endohedral metallofullerenes (EMFs). This method has been proved to be effective by comparisons between the calculated and experimental results of trans-4,4′-bis[diphenylamino]stilbene. It was found that the multiphoton absorption cross sections were larger for Sc ₂C ₂@C ₆₈ than that of Sc ₃N@C ₆₈. The electronic origin of multiphoton absorption has been identified with respect to the molecular orbitals involved in charge transfer process. It shows that the increase of π-charges on the cage of C ₆₈ results in a large multiphoton absorption cross section in EMFs.

Original language	English (US)
Pages (from-to)	5966-5971
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	20
DOIs	https://doi.org/10.1021/jp810806b
State	Published - May 21 2009
Externally published	Yes

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title = "Effect of cage charges on multiphoton absorptions: First-principles study on metallofullerenes Sc 2C 2@C 68 and Sc 3N@C 68",

abstract = "A combined method of the time-dependent density functional theory (TDDFT) and sum-overstate (SOS) formula was implemented to model multiphoton absorption spectra, including two-photon absorption (2PA) and three-photon absorption (3PA), of Sc 2C 2@C 68 and Sc 3N@C 68 endohedral metallofullerenes (EMFs). This method has been proved to be effective by comparisons between the calculated and experimental results of trans-4,4′-bis[diphenylamino]stilbene. It was found that the multiphoton absorption cross sections were larger for Sc 2C 2@C 68 than that of Sc 3N@C 68. The electronic origin of multiphoton absorption has been identified with respect to the molecular orbitals involved in charge transfer process. It shows that the increase of π-charges on the cage of C 68 results in a large multiphoton absorption cross section in EMFs.",

author = "Cheng, \{W. D.\} and H. Hu and Wu, \{D. S.\} and Wang, \{J. Y.\} and Huang, \{S. P.\} and Z. Xe and H. Zhang",

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doi = "10.1021/jp810806b",

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T1 - Effect of cage charges on multiphoton absorptions

T2 - First-principles study on metallofullerenes Sc 2C 2@C 68 and Sc 3N@C 68

AU - Cheng, W. D.

AU - Hu, H.

AU - Wu, D. S.

AU - Wang, J. Y.

AU - Huang, S. P.

AU - Xe, Z.

AU - Zhang, H.

PY - 2009/5/21

Y1 - 2009/5/21

N2 - A combined method of the time-dependent density functional theory (TDDFT) and sum-overstate (SOS) formula was implemented to model multiphoton absorption spectra, including two-photon absorption (2PA) and three-photon absorption (3PA), of Sc 2C 2@C 68 and Sc 3N@C 68 endohedral metallofullerenes (EMFs). This method has been proved to be effective by comparisons between the calculated and experimental results of trans-4,4′-bis[diphenylamino]stilbene. It was found that the multiphoton absorption cross sections were larger for Sc 2C 2@C 68 than that of Sc 3N@C 68. The electronic origin of multiphoton absorption has been identified with respect to the molecular orbitals involved in charge transfer process. It shows that the increase of π-charges on the cage of C 68 results in a large multiphoton absorption cross section in EMFs.

AB - A combined method of the time-dependent density functional theory (TDDFT) and sum-overstate (SOS) formula was implemented to model multiphoton absorption spectra, including two-photon absorption (2PA) and three-photon absorption (3PA), of Sc 2C 2@C 68 and Sc 3N@C 68 endohedral metallofullerenes (EMFs). This method has been proved to be effective by comparisons between the calculated and experimental results of trans-4,4′-bis[diphenylamino]stilbene. It was found that the multiphoton absorption cross sections were larger for Sc 2C 2@C 68 than that of Sc 3N@C 68. The electronic origin of multiphoton absorption has been identified with respect to the molecular orbitals involved in charge transfer process. It shows that the increase of π-charges on the cage of C 68 results in a large multiphoton absorption cross section in EMFs.

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AN - SCOPUS:66149160614

SN - 1089-5639

VL - 113

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JO - Journal of Physical Chemistry A

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IS - 20

ER -

Effect of cage charges on multiphoton absorptions: First-principles study on metallofullerenes Sc ₂C ₂@C ₆₈ and Sc ₃N@C ₆₈

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