Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals.

@article{Patzschke2005DensityfunctionaltheorySO,
  title={Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals.},
  author={Michael Patzschke and Dage Sundholm},
  journal={The journal of physical chemistry. B},
  year={2005},
  volume={109 25},
  pages={12503-8}
}
The infrared (IR) spectra of cuboidic titanium carbide (TiC) nanocrystals have been studied at the density-functional-theory (DFT) level using the Becke-Perdew (BP) functional and triple-zeta quality basis sets augmented by one set of polarization functions (TZVP). The accuracy of the calculations was checked by DFT calculations using the Perdew-Burke-Ernzerhof hybrid functional (PBE0) and up to quadruple-zeta quality basis sets augmented by one set of polarization functions (QZVP). The… CONTINUE READING

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