Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces

Marta Galynska

Research output: ThesisDoctoral Thesis (compilation)


Titanium dioxide and related oxide materials have been investigated using density functional theory calculations. Nanocrystalline particles were modelled by a finite cluster approach. The studies focus on the characterization of structural and electronic properties of TiO2 and related group-IV materials (SiO2, GeO2, SnO2), as well as, interactions on their surfaces.
A set of bare cluster models of oxide nanomaterials with diameters up to 2 nm was first developed and tested with respect to structure, stability, and electronic properties. This set of clusters was further used to study surface interactions and other properties of oxide nanoparticles. The interaction between the surfaces of oxide nanoparticles and water was investigated by saturation of bare clusters with H and OH groups. The water adsorption energy and the change of the structural and electronic properties after addition of water molecules on the cluster surfaces are discussed. Furthermore, the interfacial properties between interacting nanoparticles have been considered by merging two nano-TiO2 clusters with different interacting sides through different orientations. This study provides a detailed understanding of the reactivity of different surfaces, as well as the structural, electronic, and stability changes after the creation of a necking region between clusters. Finally, nano-TiO2 cluster models have been employed to investigate interfaces between dye molecules and TiO2 surfaces with particular focus on the influence of designed spacer groups separating the chromophore from the nano-TiO2 substrate.
Original languageEnglish
Awarding Institution
  • Theoretical Chemistry
  • Persson, Petter, Supervisor
Award date2014 Sep 17
Print ISBNs978-91-7422-367-5
Publication statusPublished - 2014

Bibliographical note

Defence details

Date: 2014-09-17
Time: 13:15
Place: Hall B, Kemicentrum, Lund University, Getingevägen 60, 222 41 Lund

External reviewer(s)

Name: Larsson, Karin
Title: [unknown]
Affiliation: Uppsala University


The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

  • Theoretical Chemistry


  • cluster models
  • TiO2 nanoparticles
  • anatase
  • rutile
  • brookite
  • group-IV oxides
  • DFT


Dive into the research topics of 'Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces'. Together they form a unique fingerprint.

Cite this