Theoretical study on structure and sum-frequency generation (SFG) spectroscopy of styrene-graphene adsorption system

Chih Kai Lin*, Chun Chi Shih, Yingli Niu, Min Yeh Tsai, Ying Jen Shiu, Chao Yuan Zhu, Michitoshi Hayashi, Sheng Hsien Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

In 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.

Original languageEnglish
Pages (from-to)1754-1760
Number of pages7
JournalJournal of Physical Chemistry C
Volume117
Issue number4
DOIs
StatePublished - 31 Jan 2013

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