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CO Stretch Vibration Lives Long on Au(111)
Ivor Lončarić1,2, M Alducin2,3, J I Juaristi2,3,4
1Ruđer Bošković Institute , Bijenička 54 , HR-10000 Zagreb , Croatia.
The Journal of Physical Chemistry Letters
|February 20, 2019
Summary
The study explains the long vibrational lifetimes of carbon monoxide (CO) on gold surfaces using advanced nonadiabatic theory. This confirms current models for vibrational energy loss in metal-adsorbate systems.
Area of Science:
- Surface science
- Physical chemistry
- Computational physics
Background:
- Vibrational lifetimes of adsorbed molecules on metal surfaces are typically in the picosecond range.
- This rapid energy loss is attributed to electron-hole pair excitation.
- Previous calculations underestimated the lifetime for CO on Au(111).
Purpose of the Study:
- To resolve the discrepancy between experimental and theoretical vibrational lifetimes of CO on Au(111).
- To validate and refine nonadiabatic theories for molecule-surface energy transfer.
Main Methods:
- State-of-the-art nonadiabatic theory.
- Accurate description of the molecule-surface interaction.
- First-principles calculations.
Main Results:
- The refined theory accurately reproduces the experimentally observed long vibrational lifetime (>100 ps) for CO on Au(111).
- The discrepancy with previous theoretical predictions is resolved.
Conclusions:
- The current understanding of vibrational relaxation mechanisms for adsorbates on metal surfaces is confirmed.
- Accurate modeling of molecule-surface interactions is crucial for predicting vibrational lifetimes.
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