Ulian Gianfranco, Moro Daniele, Valdrè Giovanni
Dipartimento di Scienze Biologiche, Geologiche e Ambientali, Centro di Ricerche Interdisciplinari di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna "Alma Mater Studiorum" Piazza di Porta San Donato 1, 40126 Bologna, Italy.
Data Brief. 2020 Aug 22;32:106208. doi: 10.1016/j.dib.2020.106208. eCollection 2020 Oct.
This article reports a simulated dataset of the vibrational (infrared and Raman) and optical properties (complex dielectric function and refractive index) of clinochlore, an important mineral belonging to the phyllosilicate family [1]. The data here reported were calculated from Density Functional Theory (DFT) simulations at B3LYP level, including a correction for the dispersive forces (B3LYP-D* approach) and all-electron Gaussian-type orbitals basis sets. This dataset was calculated between 0 cm and 4000 cm and comprises infrared, reflectance and Raman spectra, frequency-dependent complex dielectric function and complex refractive index of clinochlore. The data was validated against available experimental spectroscopic results reported in literature and can be of help in several application fields, for instance fundamental georesource exploration and exploitation, in applied mineralogy, geology, material science, and as a reference to assess the quality of other theoretical approaches.
本文报道了绿泥石（一种属于层状硅酸盐族的重要矿物）的振动（红外和拉曼）及光学性质（复介电函数和折射率）的模拟数据集[1]。这里报道的数据是在B3LYP水平下通过密度泛函理论（DFT）模拟计算得出的，包括色散力校正（B3LYP-D*方法）以及全电子高斯型轨道基组。该数据集是在0厘米至4000厘米之间计算得到的，包括绿泥石的红外光谱、反射光谱和拉曼光谱、频率相关的复介电函数和复折射率。这些数据已根据文献中报道的现有实验光谱结果进行了验证，可在多个应用领域提供帮助，例如基础地球资源勘探与开发、应用矿物学、地质学、材料科学，以及作为评估其他理论方法质量的参考。
