Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes
- Author
- BANDURA, Andrei V1 ; EVARESTOV, Robert A1
[1] Department of Chemistry, Quantum Chemistry Division, St. Petersburg State University, Universitetsky Prosp. 26, Petergof St, Petersburg 198504, Russian Federation - Source
Computational materials science. 2012, Vol 65, pp 395-405, 11 p ; ref : 70 ref
- ISSN
- 0927-0256
- Scientific domain
- Condensed state physics
- Publisher
- Elsevier, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- Russian
- Author keyword
- Hybrid HF-DFT calculation Strain energy Surface energy TiO2 nanotube ZrO2 nanolayer ZrO2 nanotube
- Keyword (fr)
- Calcul ab initio Chaleur formation Degré liberté Microstructure Modélisation Méthode LCAO Méthode fonctionnelle densité Nanoplaque Nanotube monofeuillet Oxyde de titane Oxyde de zirconium Polymorphisme Relaxation structurale Stabilité structurale Structure atomique TiO2 ZrO2
- Keyword (en)
- Ab initio calculations Heat of formation Degrees of freedom Microstructure Modelling LCAO method Density functional method Nanoplate Singlewalled nanotube Titanium oxide Zirconium oxide Polymorphism Structure relaxation Structure stability Atomic structure
- Keyword (es)
- Nanoplaca Titanio óxido Zirconio óxido Relajación estructural Estabilidad estructural
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A46 Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
- Discipline
- Physics of condensed state : structure, mechanical and thermal properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 26616956
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/j.commatsci.2012.08.001 
https://dx.doi.org/10.1016/j.commatsci.2012.08.001
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