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Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling the Condensation Process in ZrOCl2.8H2O Solutions Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Original
Conference MRS 2005 Fall Meeting Symposium LL : Combinatorial Methods and Informatics in Materials Science
28 Nov - 2 Dec 2005 , Boston, MA
Source MRS Symposium LL: Combinatorial Methods and Informatics in Materials Science, Boston, MA
Compilation, 2005.
Journal Materials Research Society Symposium Proceedings
ISSN: 0272-9172
Output data Year: 2006, Volume: 894, Pages: 191-196 Pages count : 6 DOI: 10.1557/PROC-0894-LL06-05
Authors Mezentseva N.V. 1 , Sadykov V.A. 1 , Avdeev V.I. 1 , Kuznetsov V.L. 1
Affiliations
1 Boreskov Institute of Catalysis, pr. Lavrentieva, 5, Novosibirsk, 630090, Russia

Abstract: A combination of quantum-chemical approaches including DFT, semiempirical PM3 and molecular mechanics (force field MM+) methods has been applied for analysis of the structure of polynuclear hydroxocomplexes of Zr in diluted solutions of its oxochloride as precursors of zirconia nanoparticles in zirconia-pillared clays. Relative stability of complexes differing by their size and shape has been estimated.
Cite: Mezentseva N.V. , Sadykov V.A. , Avdeev V.I. , Kuznetsov V.L.
Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling the Condensation Process in ZrOCl2.8H2O Solutions
In compilation MRS Symposium LL: Combinatorial Methods and Informatics in Materials Science, Boston, MA. 2006. – C.191-196. DOI: 10.1557/PROC-0894-LL06-05 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
Dates:
Published print: Jan 1, 2005
Published online: Feb 26, 2011
Identifiers:
publication_identifier.wos_identifier_type WOS:000238287300023
publication_identifier.scopus_identifier_type 2-s2.0-33745335367
publication_identifier.rinz_identifier_type 15045711
publication_identifier.accession_number_identifier_type 2006:535361
publication_identifier.chemical_accession_number_identifier_type 145:199104
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