Copper-carbon cluster CuC3: structure, infrared frequencies, and isotopic scrambling.

@article{Szczepaski2008CoppercarbonCC,
  title={Copper-carbon cluster CuC3: structure, infrared frequencies, and isotopic scrambling.},
  author={Jan Szczepański and Yun Wang and Martin Vala},
  journal={The journal of physical chemistry. A},
  year={2008},
  volume={112 21},
  pages={4778-85}
}
Copper-carbon clusters, formed by dual Nd/YAG laser vaporization, have been trapped in solid Ar at 12 K and investigated by infrared spectroscopy. Density functional calculations of a number of possible molecular structures for Cu/carbon clusters have been performed, and their associated vibrational harmonic mode frequencies and dissociation energies have been determined with a 6-311++G(3df) basis set using both B3LYP and MPW1PW91 functionals. Both computations and (13)C-isotopic substitution… CONTINUE READING