Structure and stability of small TiO2 nanoparticles.
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Summary
A computational study that locates the global minima in the potential energy surface of Ti(n)O2n clusters with n = 1-15 and reports novel structures that provide the basis for further computational studies of the effect of nanostructure on adsorption, photochemistry, and nucleation of this material.
- Type
- article
- Published
- 2005-08-02
- Cited by
- 208
- References
- 0
- OpenAlex
- https://openalex.org/W110612784
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:24831551
Keywords
Nanostructure, Materials science, Nucleation, Interatomic potential, Nanoparticle
References
Cited by
- Structure, electronic, and optical properties of TiO2 atomic clusters: an ab initio study.
- Site Specific Interaction Between TiO2 Nanoparticles and Phenanthrimidazole—A First Principles Quantum Mechanical Study
- Gas phase infrared photodissociation spectroscopy of mass-selected ionic clusters: metal oxides and microhydrated anions
- A computational study on Ru complexes with bidentate carboxylate ligands: Insights into the photocurrents of dye-sensitized solar cells
- Structure prediction of AlnOm clusters
- Assignment of photoelectron spectra of (TiO2)n with n = 1-3.
- The interactions between TiO2 and graphene with surface inhomogeneity determined using density functional theory.
- Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1-4.
- Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study
- Imaging the Ultrafast Photoelectron Transfer Process in Alizarin-TiO2
- Toward the development of "nano-QSARs": advances and challenges.
- Photocatalytic Applications of Micro- and Nano-TiO2 in Environmental Engineering
- Determining the volume thermal expansion coefficient of TiO2 nanoparticle by molecular dynamics simulation
- Theoretical prediction for the structures of gas phase lithium oxide clusters: (Li2O)n (n = 1–8)
- Localization of Frontier Orbitals on Anatase Nanoparticles Impacts Water Adsorption
- Experimental and theoretical investigation of the pH effect on the titania phase transformation during the sol gel process
- Investigation of Zr and Si diffusion behaviors during reactive diffusion – a molecular dynamics study
- Construction of nano- and microporous frameworks from octahedral bubble clusters.
- Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin
- Density-functional global optimization of (La2O3)n clusters.
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