Title: Raman and IR Spectroscopy from First-principles
When: Monday, November 18, 2024, 12:00
Place: Department of Theoretical Condensed Matter Physics, Faculty of Sciences, Module 5, Seminar Room (5th Floor)
Speaker: Carlos Romero Muñiz, Universidad de Sevilla, Spain.
Vibrational spectroscopy (i.e., Raman and IR) is currently an essential tool to characterize either organic or inorganic materials. Since these techniques are highly sensitive to minor structural changes in the chemical bonding, they provide valuable information about the molecular structure of the analyzed samples. Unfortunately, a systematic assignment of vibrational spectra is difficult to carried out solely from the experiments. In this work, we show how it is possible to obtain an accurate description of the vibrational properties of different materials by means of first-principles calculations based on density functional theory. Our approach is able to produce theoretical spectra that can be directly compared to their experimental counterparts, usually achieving a good agreement even in complex systems. The direct visualization of active normal modes allows us to carry out a systematic assignment of the experimental spectra. Up to date, we have applied this methodology to a number of different systems. This inclides, solid-state benzylic amide [2]catenane [1,2], a mechanically interlocked molecular architecture, the adsorption and functionalization of metal-organic frameworks [3,4] or the influence of point-defect in SnO2:Ta, a transparent conducting oxide [5].
References
- C. Romero-Muñiz, el al.: J. Phys. Chem. C 122 (2018) 18102
- C. Romero-Muñiz, et al.: Phys. Chem. Chem. Phys. 21 (2019) 19538
- C. Romero-Muñiz, et al.: ACS Appl. Mater. Interfaces 12 (2020) 54980
- I. Romero-Muñiz, et al.: ACS Appl. Mater. Interfaces 14 (2022) 27040
- M. Krause, et al.: J. Mater. Chem. A 11 (2023) 17686
