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dc.contributor.authorLin, Chih-Kaien_US
dc.contributor.authorShih, Chun-Chien_US
dc.contributor.authorNiu, Yinglien_US
dc.contributor.authorTsai, Min-Yehen_US
dc.contributor.authorShiu, Ying-Jenen_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.contributor.authorHayashi, Michitoshien_US
dc.contributor.authorLin, Sheng Hsienen_US
dc.date.accessioned2014-12-08T15:29:34Z-
dc.date.available2014-12-08T15:29:34Z-
dc.date.issued2013-01-31en_US
dc.identifier.issn1932-7447en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp3102767en_US
dc.identifier.urihttp://hdl.handle.net/11536/21261-
dc.description.abstractIn this theoretical study, we aimed to simulate the sum-frequency generation (SFG) spectroscopy of a thin polystyrene layer physically adsorbed on the graphene sheet and to figure out the orientation distribution of the phenyl units. To simplify the problem, we started the investigation by constructing molecular models with styrene and ethylbenzene monomers and styrene oligomers up to four units adsorbed on a finite-sized graphene hexagon. Geometric optimization results showed that the phenyl rings of the adsorbate always orientate close to the surface normal with a small tilt angle. The adsorption is weak but not negligible. SFG spectra have been simulated based on these calculated structures, vibrational frequencies, and dipole and polarizability derivatives to compare with experimental reports of polystyrene adsorbed on other surfaces.en_US
dc.language.isoen_USen_US
dc.titleTheoretical Study on Structure and Sum-Frequency Generation (SFG) Spectroscopy of Styrene-Graphene Adsorption Systemen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp3102767en_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Cen_US
dc.citation.volume117en_US
dc.citation.issue4en_US
dc.citation.spage1754en_US
dc.citation.epage1760en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000314492400027-
dc.citation.woscount4-
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