Manifestation of Defects in Raman Effect of Light Spectra of Organic Molecular Crystals (COMPUTER Modeling)

TL;DR

This paper uses computer modeling to analyze how structural defects like vacancies and disorder in organic molecular crystals influence their Raman spectra, revealing defect-specific spectral features.

Contribution

It introduces a computational approach to predict how different structural defects affect Raman spectra in organic molecular crystals.

Findings

Vacancies create characteristic spectral lines.

Orientation disorder alters spectral features.

Surface presence impacts the spectra distinctly.

Abstract

Calculations of frequency spectra for organic molecular crystals taking various defects in their structure into account are carried out. It is shown how the presence of the vacancies, orientation disorder, and surface presence affects spectra. It was found, that each defect has the characteristic set of lines in the spectra.