Raman spectroscopy of diamondoids
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- 作者：Jacob Filik ; Jeremy N. Harvey ; Neil L. Allan ; Paul W. May ; Jeremy E.P. Dahl ; Shenggao Liu and Robert M.K. Carlson
- 关键词：Raman ; Spectroscopy ; Diamondoids ; Polymantanes ; Diamond hydrocarbons ; Density functional theory
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2006
- 出版时间：June 2006
- 年：2006
- 卷：64
- 期：3
- 页码：681-692
- 全文大小：530 K
文摘
A selection of diamondoid hydrocarbons, from adamantane to [121321] heptamantane, have been analysed by multi-wavelength laser Raman spectroscopy. Spectra were assigned using vibrational frequencies and Raman intensities were calculated by employing the B3LYP functional and the split valence basis set of Schafer, Horn and Ahlrichs with polarisation functions on carbon atoms. The variation of the spectra and associated vibrational modes with the structure and symmetry of the molecules are discussed. Each diamondoid was found to produce a unique Raman spectrum, allowing for easy differentiation between molecules. Using the peak assignments derived from the calculations we find that the low frequency region of the spectra, corresponding to CCC-bending/CC-stretching modes, is particularly characteristic of the geometric shape of the diamondoid molecules.