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.
Sci Rep. 2023 Feb 15;13(1):2725. doi: 10.1038/s41598-023-29783-7.
Long-range interactions are relevant in the physical description of materials, even for those where other stronger bonds give the leading contributions. In this work, we demonstrate this assertion by simulating the infrared and Raman spectra of aragonite, an important calcium carbonate polymorph (space group Pmcn) in geological, biological and materials science fields. To this aim, we used Density Functional Theory methods and two corrections to include long-range interactions (DFT-D2 and DFT-D3). The results were correlated to IR spectroscopy and confocal Raman spectrometry data, finding a very good agreement between theory and experiments. Furthermore, the evolution of the IR/Raman modes up to 25 GPa was described in terms of mode-Grüneisen's parameters, which are useful for geological and materials science applications of aragonite. Our findings clearly show that weak interactions are of utmost importance when modelling minerals and materials, even when they are not the predominant forces.
长程相互作用在物质的物理描述中是相关的，即使在其他更强的键给出主要贡献的情况下也是如此。在这项工作中，我们通过模拟方解石的红外和拉曼光谱来证明这一说法，方解石是地质、生物和材料科学领域中一种重要的碳酸钙多晶型体（空间群 Pmcn）。为此，我们使用了密度泛函理论方法和两种校正方法来包含长程相互作用（DFT-D2 和 DFT-D3）。将结果与红外光谱和共焦拉曼光谱数据相关联，发现理论与实验之间非常吻合。此外，还根据模式-格林艾森参数描述了 IR/Raman 模式高达 25 GPa 的演化，这对于方解石的地质和材料科学应用非常有用。我们的研究结果清楚地表明，即使在它们不是主要力的情况下，当对方解石和材料进行建模时，弱相互作用也是至关重要的。
