Publications Repository - Gdańsk University of Technology

Linear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.

Authors

• Joshua Elliott,
• Emiliano Poli,
• Ivan Scivetti,
• Laura Ratcliff,
• Lampros Andrinopoulos,
• dr hab. inż. Jacek Dziedzic link open in new tab ,
• Nicholas Hine,
• Arash Mostofi,
• Chris-Kriton Skylaris,
• Peter Haynes,
• Gilberto Teobaldi