Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials



+44 (0)20 7594 5158p.haynes Website CV




Miss Catherine Graham +44 (0)20 7594 3330




201BRoyal School of MinesSouth Kensington Campus






BibTex format

author = {Poli, E and Elliott, JD and Ratcliff, LE and Andrinopoulos, L and Dziedzic, J and Hine, NDM and Mostofi, AA and Skylaris, C-K and Haynes, PD and Teobaldi, G},
doi = {7/074003},
journal = {Journal of Physics-Condensed Matter},
title = {The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study},
url = {},
volume = {28},
year = {2016}

RIS format (EndNote, RefMan)

AB - We report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected DFT-functionals reveal that the NT wall-polarization can be increased by nearly a factor of four going from SW-AlSi-Me to DW-AlGe. Absolute vacuum alignment of the NT electronic bands and comparison with those of rutile and anatase TiO2 suggest that the NTs may exhibit marked propensity to both photo-reduction and hole-scavenging. Characterization of the NTs' band-separation and optical properties reveal the occurrence of (near-)UV inside–outside charge-transfer excitations, which may be effective for electron–hole separation and enhanced photocatalytic activity. Finally, the effects of the NTs' wall-polarization on the absolute alignment of electron and hole acceptor states of interacting water (H2O) molecules are quantified and discussed.
AU - Poli,E
AU - Elliott,JD
AU - Ratcliff,LE
AU - Andrinopoulos,L
AU - Dziedzic,J
AU - Hine,NDM
AU - Mostofi,AA
AU - Skylaris,C-K
AU - Haynes,PD
AU - Teobaldi,G
DO - 7/074003
PY - 2016///
SN - 1361-648X
TI - The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
T2 - Journal of Physics-Condensed Matter
UR -
UR -
UR -
VL - 28
ER -