Title: Theoretical Study on Structure and Sum-Frequency Generation (SFG) Spectroscopy of Styrene-Graphene Adsorption System
Authors: Lin, Chih-Kai
Shih, Chun-Chi
Niu, Yingli
Tsai, Min-Yeh
Shiu, Ying-Jen
Zhu, Chaoyuan
Hayashi, Michitoshi
Lin, Sheng Hsien
Department of Applied Chemistry
Issue Date: 31-Jan-2013
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.
URI: http://dx.doi.org/10.1021/jp3102767
ISSN: 1932-7447
DOI: 10.1021/jp3102767
Volume: 117
Issue: 4
Begin Page: 1754
End Page: 1760
Appears in Collections:Articles

Files in This Item:

  1. 000314492400027.pdf