Abstract Mineral identification and analysis are often performed by using vibrational spectroscopies, namely infrared and Raman techniques. However, very few spectroscopy data are available on clinochlore, an important phyllosilicate with manifold applications in several fields. In the present work, ab initio Density Functional Theory simulation was employed to calculate the infrared and Raman spectra at Γ points and the phonon dispersion at different k-points of the magnesium end-member of clinochlore, with ideal chemical formula Mg6Si4O10(OH)8 and space group C2/m. Each phonon mode of the mineral was assigned to specific vibrations of the ionic groups in the structure. The theoretical results were found in good agreement with the available experimental data in literature, further extending the knowledge on the vibrational properties of clinochlore, which could be useful for experimental characterization of this mineral phase in various and different fields of research.

中文翻译：

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斜绿石 Mg6Si4O10(OH)8 的红外和拉曼光谱特征：密度泛函理论贡献

摘要 矿物鉴定和分析通常采用振动光谱法，即红外和拉曼技术。然而，关于斜绿石的光谱数据很少，这是一种在多个领域具有多种应用的重要页硅酸盐。在目前的工作中，采用从头算密度泛函理论模拟计算了斜绿石镁端元Γ点处的红外和拉曼光谱以及不同k点处的声子色散，理想的化学式为Mg6Si4O10(OH)8和空间群 C2/m。矿物的每个声子模式都被分配给结构中离子基团的特定振动。发现理论结果与文献中可用的实验数据非常吻合，