標題: Quantum-chemical perspective of nanoscale Raman spectroscopy with the three-dimensional phonon confinement model
作者: Korepanov, Vitaly I.
Hamaguchi, Hiro-o
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
關鍵字: Raman spectroscopy;nanoscale materials;phonon confinement
公開日期: 1-六月-2017
摘要: Raman spectroscopy of crystalline/molecular systems is well grounded with quantum-chemical calculations and group theory, making it a unique tool for material characterization. For the intermediate' case of nanometer-scale systems, however, the application of Raman spectroscopy is limited by the lack of such theoretical bases. Here, we couple a scaled quantum-chemical calculation with the phonon confinement model to construct a universal and physically consistent basis for nanoscale Raman spectroscopy. Unlike the commonly assumed one-dimensional approximation of phonon dispersion, we take into account the confinement along all the three dimensions of the k-space. We apply it to diamond nanoparticles of sub-50-nm size, a system with pronounced anisotropy of dispersion for which consideration of three-dimensional dispersion is a requisite. The model excellently reproduces size-sensitive Raman spectral features, including the peak position, bandwidth, and asymmetry of the sp(3) C-C stretch Raman line. This fundamental approach can be easily generalized to contribute the future development of quantitative nanoscale Raman spectroscopy. Copyright (c) 2017 John Wiley & Sons, Ltd.
URI: http://dx.doi.org/10.1002/jrs.5132
http://hdl.handle.net/11536/145624
ISSN: 0377-0486
DOI: 10.1002/jrs.5132
期刊: JOURNAL OF RAMAN SPECTROSCOPY
Volume: 48
起始頁: 842
結束頁: 846
顯示於類別:期刊論文