How are Hydroxyl Groups Localized on a Graphene Sheet?

Arrangements of hydroxyl groups on graphene sheets were systematically investigated using density functional theory calculations that included van der Waals interactions. Results show that hydroxyl groups tend to gather at -positions on graphene sheets to generate perfect ring-like hexahydroxyl group adsorption. The close proximity of hydroxyl groups is in good agreement with the experimental separation between unoxidized, aromatic and oxidized, saturated regions in graphene oxide.

Structures, Electronic Properties, and Interactions of Cetyl Alcohol with Cetomacrogol and Water: Insights from Quantum Chemical Calculations and Experimental Investigations.

The complexes of cetyl alcohol, cetomacrogol-1000, and water were successfully synthesized. The complexes were characterized by freeze-drying scanning electron microscopy, small-angle X-ray diffraction (SAXD), and ultra-SAXD. Furthermore, structures, electronic properties (the HOMO-LUMO gap, ionization potential, electron affinity, electronegativity, hardness, softness, dipole moment, and polarizability), and Raman spectra of cetyl alcohol, cetomacrogol-1000, and their binary and ternary complexes with water were also studied using density functional theory.