@article{fdi:010082571,
  title = {{F}irst-principles modeling of the infrared spectrum of antigorite},
  author = {{B}alan, {E}. and {F}ritsch, {E}mmanuel and {R}adtke, {G}. and {P}aulatto, {L}. and {J}uillot, {F}arid and {P}etit, {S}.},
  editor = {},
  language = {{ENG}},
  abstract = {{T}he infrared absorption spectrum of a natural antigorite sample from {N}ew {C}aledonia is compared to its theoretical counterpart computed for the pristine antigorite m = 17 polysome within the density functional perturbation theory framework. {T}he theoretical model reproduces most of the bands related to {S}i-{O} stretching in the 800-1300 cm(-1) range, {OH} libration, hindered {OH} translation and {S}i{O}4 bending in the 400-800 cm(-1) range, and {OH} stretching in the 3500-3700 cm(-1) range. {M}ost of the observed bands have a composite nature involving several vibrational modes contributing to their intensity, except the apical and one of the basal {S}i-{O} stretching bands whose intensity is carried by a single mode. {T}he peculiarity of the antigorite structure favors a localization of the {S}i-{O} and {OH} stretching modes in specific regions of the unit cell. {W}eaker {S}i-{O} stretching bands experimentally observed at 1205 and 1130 cm(-1) are related to the occurrence of 6- and 8-reversals in the antigorite structure, respectively. {T}he distribution of {OH} bond lengths leads to an asymmetric distribution of frequencies consistent with the width and the shape of the experimentally observed {OH} stretching band. {I}t also leads to a strong distribution of {OH} libration frequencies ranging from 600 to 830 cm(-1) explaining the asymmetry of the band observed at 648 cm(-1) in the antigorite spectrum.},
  keywords = {{NOUVELLE} {CALEDONIE}},
  booktitle = {},
  journal = {{E}uropean {J}ournal of {M}ineralogy},
  volume = {33},
  numero = {4},
  pages = {389--400},
  ISSN = {0935-1221},
  year = {2021},
  DOI = {10.5194/ejm-33-389-2021},
  URL = {https://www.documentation.ird.fr/hor/fdi:010082571},
}