Probing properties of water under confinement: infrared spectra.
We have computed infrared (IR) spectra of water confined between nonpolar surfaces by using ab initio calculations. We show that electronic charge fluctuations at the interface, occurring even in the case of highly hydrophobic substrates, are responsible for specific features present in IR signals and for important differences between IR spectra and vibrational density of states. We also find that most of the frequency shifts observed under confinement originate from the modified hydrogen bonded network in close proximity to the interface.
Sharma
Manu
M
Department of Chemistry, University of California, One Shields Avenue, Davis, California 95616, USA.
Donadio
Davide
D
Schwegler
Eric
E
Galli
Giulia
G