Analyzing the frequency shift of physiadsorbed CO 2 in metal organic framework materials

Yanpeng Yao, Nour Nijem, Jing Li, Yves J. Chabal, David C. Langreth, T. Thonhauser

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO 2 when physiadsorbed in the isostructural metal organic framework materials Mg-MOF74 and Zn-MOF74. Surprisingly, we find that the resulting change in shift is rather different for these two systems and we elucidate possible reasons. We explicitly consider three factors responsible for the frequency shift through physiabsorption, namely, (i) the change in the molecule length, (ii) the asymmetric distortion of the CO 2 molecule, and (iii) the direct influence of the metal center. The influence of each factor is evaluated separately through different geometry considerations, providing a fundamental understanding of the frequency shifts observed experimentally.

Original languageEnglish (US)
Article number064302
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
StatePublished - Feb 16 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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