[Pw_forum] Is it possible to calculated IR and Raman spectra for molecules adsorbed on metal surfaces

[jibiaoli]

Dear All,


I learned from the maillist that pure metallic systems do not have IR and Raman active modes, thereby it's meaningless to calculated IR and Raman spectra for those systems. However, I am very much interested in molecules adsorbed on metal surfaces, is it possible to get IR and Raman spectra for molecules/metal systems through QE calculations?


Best


Jibiao Li


Yangtze Normal University, China
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