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Two-Photon Absorption of Metal-Assisted Chromophores
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0001-6508-8355
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0003-2729-0290
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-1763-9383
2014 (engelsk)Inngår i: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 10, nr 12, s. 5630-5639Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Aiming to understand the effect of a metal surface on nonlinear optical properties and the combined effects of surface and solvent environments on such properties, we present a multiscale response theory study, integrated with dynamics of the two-photon absorption of 4-nitro-4'-amino-trans-stilbene physisorbed on noble metal surfaces, considering two such surfaces, Ag(111) and Au(111), and two solvents, cyclohexane and water, as cases for demonstration. A few conclusions of general character could be drawn: While the geometrical change of the chromophore induced by the environment was found to notably alter (diminish) the two-photon absorption cross section in the polar medium, the effects of the metal surface and solvent on the electronic structure of the chromophore surpasses the geometrical effects and leads to a considerably enhanced two-photon absorption cross section in the polar solvent. This enhancement of two-photon absorption arises essentially from the metal charge image induced enlargement of the difference between the dipole moment of the excited state and the ground state. The orientation-dependence of the two-photon absorption is found to connect with the lateral rotation of the chromophore, where the two-photon absorption reaches its maximum when the polarization of the incident light coincides with the long-axis of the chromophore. Our results demonstrate a distinct enhancement of the two-photon absorption by a metal surface and a polar medium and envisage the employment of metal-chromophore composite materials for future development of nonlinear optical materials with desirable properties.

sted, utgiver, år, opplag, sider
2014. Vol. 10, nr 12, s. 5630-5639
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Identifikatorer
URN: urn:nbn:se:kth:diva-160085DOI: 10.1021/ct500579nISI: 000346324000045Scopus ID: 2-s2.0-84916899330OAI: oai:DiVA.org:kth-160085DiVA, id: diva2:789772
Forskningsfinansiär
Swedish e‐Science Research CenterSwedish National Infrastructure for Computing (SNIC), SNIC 2013/26-31
Merknad

QC 20150220

Tilgjengelig fra: 2015-02-20 Laget: 2015-02-13 Sist oppdatert: 2017-12-04bibliografisk kontrollert

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