標題: Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes
作者: Kazachkin, Dmitry V.
Nishimura, Yoshifumi
Witek, Henryk A.
Irle, Stephan
Borguet, Eric
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 1-六月-2011
摘要: Combined temperature-programmed desorption and IR studies suggest that absorption cross sections of IR-active vibrations of molecules "strongly" bound to single-wall sidewalls as the origin of such "screening". The observed and identify dielectric screening by highly polarizable SWCNT endohedrally encapsulated molecules are dramatically reduced, carbon nanotubes (SWCNTs) are reduced at least by a factor of 10. Quantum chemical simulations show that IR intensities of intensity reduction originates from a sizable cancellation of adsorbate dipole moments by mirror charges dynamically induced on the nanotube sidewalls. For exohedrally adsorbed molecules, the dielectric screening is found to be orientation-dependent with a smaller magnitude for adsorption in groove and interstitial sites. The presented results clearly demonstrate and quantify the screening effect of SWCNTs and unequivocally show that IR spectroscopy cannot be applied in a straightforward manner to the study of peapod systems.
URI: http://dx.doi.org/10.1021/ja108903u
http://hdl.handle.net/11536/23113
ISSN: 0002-7863
DOI: 10.1021/ja108903u
期刊: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume: 133
Issue: 21
起始頁: 8191
結束頁: 8198
顯示於類別:期刊論文


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