Theoretical Study on Structure and Sum-Frequency Generation (SFG) Spectroscopy of Styrene鈥揋raphene Adsorption System

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• 作者：Chih-Kai Lin ; Chun-Chi Shih ; Yingli Niu ; Min-Yeh Tsai ; Ying-Jen Shiu ; Chaoyuan Zhu ; Michitoshi Hayashi ; Sheng Hsien Lin
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 31, 2013
• 年：2013
• 卷：117
• 期：4
• 页码：1754-1760
• 全文大小：503K
• 年卷期：v.117,no.4(January 31, 2013)
• ISSN：1932-7455

文摘

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.