A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials.

ABSTRACT: Vibrational spectroscopy is an omnipresent spectroscopic technique to characterize functional nanostructured materials such as zeolites, metal-organic frameworks (MOFs), and metal-halide perovskites (MHPs). The resulting experimental spectra are usually complex, with both low-frequency framework modes and high-frequency functional group vibrations. Therefore, theoretically calculated spectra are often an essential element to elucidate the vibrational fingerprint. In principle, there are two possible approaches to calculate vibrational spectra: (i) a static approach that approximates the potential energy surface (PES) as a set of independent harmonic oscillators and (ii) a dynamic approach that explicitly samples the PES around equilibrium by integrating Newton's equations of motions. The d

SUBMITTER: Hoffman AEJ 

PROVIDER: S-EPMC10809426 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature