Effect of cage charges on multiphoton absorptions: first-principles study on metallofullerenes Sc(2)C(2)@C(68) and Sc(3)N@C(68).
J Phys Chem A
; 113(20): 5966-71, 2009 May 21.
Article
en En
| MEDLINE
| ID: mdl-19402662
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(2)C(2)@C(68) and Sc(3)N@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(2)C(2)@C(68) than that of Sc(3)N@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 pi-charges on the cage of C(68) results in a large multiphoton absorption cross section in EMFs.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
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Fotones
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Fulerenos
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Metales
Tipo de estudio:
Diagnostic_studies
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Prognostic_studies
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2009
Tipo del documento:
Article