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 |