Water Clusters on Graphitic Carbon Surfaces

Abstract

In this review, we outline our computational efforts in understanding the interactions between water and various graphitic carbon surfaces based on quantum-mechanical 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 surface, while the smaller water clusters maintain their cyclic or linear configurations, with little changes in their infrared peak positions and almost perfect graphene surfaces due to the physical adsorption of the water clusters; and (2) water molecules can form cylindrical crystalline structures, referred to as ice nanotubes, by hydrogen bonding under confinement within SWCNTs. Our computational results are expected to shed light on the graphene and SWCNTs studies and their applications in areas such as biology and materials science.