Abstract:In this review, we outline our computational efforts in understanding the interactions between water and various graphitic carbon surfaces based on quantummechanical level calculations. Among them, we have determined the geometry structures, electronic properties, and vibrational infrared and resonant Raman spectra of water clusters on graphene surface and single walled carbon nanotubes (SWCNTs). Specifically, we found that (1) the hexamer water cluster undergoes isomerization when interacting with a graphene … Show more
Water exhibits unique and unexpected behavioral and structural changes when confined to the nanoscale, notably within the pores of metal–organic nanotubes.
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