Rao, Oliviero Andreussi, Nicola Marzari, Yang Shao-Horn. Yu Katayama, Francesco Nattino, Livia Giordano, Jonathan Hwang, Reshma R.Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning. This article is cited by 35 publications. These findings rationalize and establish the accuracy of density-functional calculations in predicting absolute vibrational frequencies, notwithstanding the failure in determining relative adsorption energies, in the strong chemisorption regime. We have investigated the chemical origin of the C−O frequency shifts introducing an orbital-resolved analysis of the force and frequency density of states, and assessed the effect of donation and backdonation on the CO vibrational frequency using a GGA + molecular U approach. This agreement for both shifts and absolute vibrational frequencies is made more remarkable by the frequent failure of local and semilocal exchange-correlation functionals in predicting the stability of the different adsorption sites for CO on transition metal surfaces. The frequency shifts that take place when the surface is covered with ruthenium monolayers are also correctly predicted. The calculated C−O stretching frequencies are found to be in excellent agreement with spectroscopic measurements. We have studied the vibrational properties of CO adsorbed on platinum and platinum−ruthenium surfaces using density-functional perturbation theory within the Perdew−Burke−Ernzerhof generalized-gradient approximation.
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