Calculation of Spectra of the Lattice and Surface Vibrations of Organic Nano-Crystals

TL;DR

This paper calculates the vibrational spectra of organic nano-crystals, specifically para-dichlorobenzol, revealing size-dependent spectral changes and emphasizing the importance of surface disorder and vacancies for accurate interpretation.

Contribution

It introduces a method for calculating lattice and surface vibrational spectra of organic nano-crystals, highlighting size effects and disorder considerations.

Findings

Surface oscillation spectra dominate at smaller sizes.

Spectral changes depend on nano-particle size.

Surface disorder and vacancies are crucial for spectral interpretation.

Abstract

Calculations of frequencies of the lattice and surface oscillations of organic nano-crystals are carried out. As the sample the para-dichlorobenzol has been chosen. Change of spectra of oscillations from the sizes of nano-particles is found. It is shown that with the reduction of the sizes of nano-particles a spectrum of the surface oscillations prevailing. Calculations have shown that for the correct interpretation of the observational spectra it is necessary to consider orientation disorder of the surface molecules and presence of vacancies in nano-particle volume.