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The aggregation effects on the two-photon absorption properties of para-nitroaniline polymers by hydrogen-bond interactions |
Sun Yuan-Hong(孙元红)a)† , Li Jing(李晶) b), Zhao Ke(赵珂)b), and Wang Chuan-Kui(王传奎)b) |
a Fundamental Division of Shandong Police College, Jinan 250014, China; b College of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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Abstract This paper has theoretically designed a series of aggregate polymers on the basis of several para-nitroaniline monomers by hydrogen-bond interactions. At the level of time-dependent hybrid density functional theory, it has optimized their geometrical structures and studied their two-photon absorption (TPA) properties by using analytical response theory. The calculated results exhibit that the aggregation effects not only bring out the considerable red shift of the excited energies but also greatly enhance the TPA intensities of the aggregate polymers in comparison with the para-nitroaniline monomer. The aggregate configurations also have an important influence on the TPA abilities of the polymers; the trimer has the largest TPA cross section. The electron transitions between the molecular orbits involving the strong TPA excitations of the trimer are depicted to illuminate the relationship between the intermolecular charge transfer and the TPA property.
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Received: 18 April 2009
Revised: 16 July 2009
Accepted manuscript online:
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PACS:
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61.41.+e
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(Polymers, elastomers, and plastics)
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Fund: Project supported by the State Key
Development Program for Basic Research of China (Grant
No.~2006CB806000), the Open Fund of the State Key Laboratory of High
Field Laser Physics (Shanghai Institute of Optics and Fine
Mechanics), Natural Science Foundatio |
Cite this article:
Sun Yuan-Hong(孙元红), Li Jing(李晶), Zhao Ke(赵珂), and Wang Chuan-Kui(王传奎) The aggregation effects on the two-photon absorption properties of para-nitroaniline polymers by hydrogen-bond interactions 2010 Chin. Phys. B 19 044207
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