Raman spectroscopy of diamondoids
Raman spectroscopy of diamondoids
复制标题
DOI：
10.1016/j.saa.2005.07.070
复制
发表时间：
2006-06-01
影响因子：
4.4
通讯作者：
Carlson, Robert M. K.
中科院分区：
文献类型：
--
作者：
Filik, Jacob;Harvey, Jeramy N.;Carlson, Robert M. K.
用多波长激光拉曼光谱分析了从金刚烷到[121321]七金刚烷的一系列类金刚烷烃。使用振动频率分配光谱和拉曼强度通过采用B3 LYP功能和Schafer，Horn和Ahlrichs的分裂价基组与碳原子上的极化函数计算。讨论了光谱和振动模式随分子结构和对称性的变化。发现每个金刚烷都产生独特的拉曼光谱，从而可以容易地区分分子。使用来自计算的峰分配，我们发现，对应于CC-弯曲/CC-拉伸模式的光谱的低频区域，是特别的金刚石分子的几何形状的特征。(c)2005 Elsevier B. V.保留所有权利。
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. (c) 2005 Elsevier B.V. All rights reserved.