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Effect of Cage Charges on Multiphoton Absorptions: First-Principles Study on Metallofullerenes Sc2C2@C68 and Sc3N@C68

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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 Sc2C2@C68 and Sc3N@C68 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 Sc2C2@C68 than that of Sc3N@C68. 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 C68 results in a large multiphoton absorption cross section in EMFs.

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Informasi Detail

Judul Seri

J. Phys. Chem.

No. Panggil

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Penerbit

Washington, DC : American Chemical Society., 2009

Deskripsi Fisik

J. Phys. Chem. A 2009, 113, 5966–5971

Bahasa

English

ISBN/ISSN

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Klasifikasi

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Tipe Isi

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Tipe Media

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Tipe Pembawa

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Edisi

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Subjek

KIMIA

Info Detail Spesifik

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Pernyataan Tanggungjawab

agus

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