標題: Theoretical Study on Structure and Sum-Frequency Generation (SFG) Spectroscopy of Styrene-Graphene Adsorption System
作者: Lin, Chih-Kai
Shih, Chun-Chi
Niu, Yingli
Tsai, Min-Yeh
Shiu, Ying-Jen
Zhu, Chaoyuan
Hayashi, Michitoshi
Lin, Sheng Hsien
應用化學系
Department of Applied Chemistry
公開日期: 31-一月-2013
摘要: 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
http://hdl.handle.net/11536/21261
ISSN: 1932-7447
DOI: 10.1021/jp3102767
期刊: JOURNAL OF PHYSICAL CHEMISTRY C
Volume: 117
Issue: 4
起始頁: 1754
結束頁: 1760
顯示於類別:期刊論文


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  1. 000314492400027.pdf