@article{fdi:010062037,
  title = {{T}heoretical infrared spectrum of partially protonated cationic vacancies in forsterite},
  author = {{C}repisson, {C}. and {B}ureau, {H}. and {B}lanchard, {M}. and {I}ngrin, {J}. and {B}alan, {E}tienne},
  editor = {},
  language = {{ENG}},
  abstract = {{H}ydroxyl defects in pure forsterite are usually ascribed to incorporation of protons fully compensating the electrostatic charge of cationic vacancies. {H}owever, partially compensated vacancies have been predicted from theoretical considerations. {H}ere, we theoretically determine the structural, vibrational and infrared spectroscopic properties of partially protonated cationic vacancies in forsterite using a first-principles theoretical modeling approach. {T}he results show that the partial protonation of {S}i vacancies strongly modifies their spectroscopic properties with respect to those of the fully protonated (4{H})({S}i)(x) defect, leading to a significant downshift of at least one of the {OH}-stretching absorption bands. {C}omparison with experimental observations shows that such defects are unlikely to significantly contribute to the speciation of {OH} groups in pure synthetic forsterite samples. {A} partial protonation of {M}g vacancies has a weak effect on the spectroscopic properties of {OH} groups, compared with those of the fully protonated defect, making it difficult to assess their occurrence from spectroscopic observations only.},
  keywords = {forsterite ; {OH} defects ; {IR} spectroscopy ; ab initio calculations},
  booktitle = {},
  journal = {{E}uropean {J}ournal of {M}ineralogy},
  volume = {26},
  numero = {2},
  pages = {203--210},
  ISSN = {0935-1221},
  year = {2014},
  DOI = {10.1127/0935-1221/2014/0026-2366},
  URL = {https://www.documentation.ird.fr/hor/fdi:010062037},
}