Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers

TL;DR

This paper uses density-functional theory to calculate IR and Raman spectra for various Ti_8C_12 isomers, identifying the C3v structure as most consistent with experimental data.

Contribution

It provides detailed vibrational spectra predictions for Ti_8C_12 isomers, with the C3v structure matching experimental observations, aiding future experimental identification.

Findings

C3v Ti_8C_12 structure matches experimental IR spectra

Th structure is dynamically unstable

Calculated properties agree with experimental ionization and electron affinity

Abstract

Using a density-functional based algorithm, the full IR and Raman spectra are calculated for the neutral Ti_8C_12 cluster assuming geometries of Th, Td, D2d and C3v symmetry. The Th pentagonal dodecahedron is found to be dynamically unstable. The calculated properties of the relaxed structure having C3v symmetry are found to be in excellent agreement with experimental gas phase infrared results, ionization potential and electron affinity measurements. Consequently, the results presented may be used as a reference for further experimental characterization using vibrational spectroscopy.