In this work, the vibrational dynamics and spectroscopy of deuterated water molecules (D$_{ 2}$O) mimicking dense water layers at room temperature on the surfaces of two different C/N based materials with different N content and pore size, namely graphitic C$_{ 3}$N$_{ 4}$ (g-C$_{ 3}$N$_{ 4}$) and C$_{ 2}$N are studied using Ab Initio Molecular Dynamics (AIMD). In particular, Time-Dependent vibrational Sum-Frequency Generation spectra (TD-vSFG) of the OD modes and also time-averaged vSFG spectra and OD frequency distributions are computed.
Categories: physics.chem-ph