“Inverted” CO molecules on NaCl(100): a quantum mechanical study
Keyword(s):
Inverted (“O-down”) CO adsorbates on NaCl(100), recently observed experimentally after IR vibrational excitation (Lau et al., Science, 2020, 367, 175–178), are characterized using periodic DFT and a quantum mechanical description of vibrations.
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pp. 231-241
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