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Abstract
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Density functional theory investigations were conducted in order to study the effects of the adsorption of
thiophene on the structural and electronic properties of TiO 2 anatase nanoparticles. The ability of pristine
and N-doped TiO 2 anatase nanoparticles to recognize toxic thiophene was surveyed in detail. It was found
that thiophene molecule is chemisorbed on the N-doped anatase nanoparticles in S site geometries
with large adsorption energy and small distance. By including van der Waals (vdW) interactions between
thiophene molecule and TiO 2 , we found that the adsorption on the N-doped TiO 2 is energetically more
favorable than the adsorption on the pristine one, suggesting that the nitrogen doping can energetically
facilitate the thiophene adsorption on the N-doped nanoparticle. The order of adsorption energy is
Parallel(S site)>Perpendicular(S site)>Perpendicular (H site). The interaction between thiophene and
N-doped TiO 2 can induce substantial variations in the HOMO/LUMO molecular orbitals of the nanoparticle,
changing its electrical conductivity, which is helpful for designing the novel sensor and remover devices.
Charge analysis based on Mulliken charges reveals that charge is transferred from thiophene molecule to
TiO 2 nanoparticle.
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