Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.

@article{Ratsch2005StructureDO,
  title={Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.},
  author={C. Ratsch and Andr{\'e} Fielicke and Andrei Kirilyuk and J{\"o}rg Behler and Gert von Helden and Gerard Meijer and Matthias Scheffler},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 12},
  pages={124302}
}
The far-infrared vibrational spectra for charged vanadium clusters with sizes of 3-15 atoms have been measured using infrared multiple photon dissociation of Vn+Ar-->Vn(+)+Ar. Using density-functional theory calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and metastable geometries of such clusters. Comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic… CONTINUE READING