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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

Conference 2005 MRS Fall Meeting
28 Nov - 2 Dec 2005 , Boston
Source Combinatorial Methods and Informatics in Materials Science: symposium held November 28 - December 1, 2005, Boston, Massachusetts, USA (Materials Research Society symposium proceedings, Vol. 894)
Compilation, Materials Research Society. Pennsylvania.2005. 356 c. ISBN 1558998489.
Journal MRS Online Proceedings Library
ISSN: 1946-4274
Output data Year: 2005, Volume: 894, Article number : 08940605, Pages count : 6 DOI: 10.1557/PROC-0894-LL06-05
Tags Clay; Condensation; Molecular dynamics; Structural analysis; Zirconium compounds
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 Combinatorial Methods and Informatics in Materials Science: symposium held November 28 - December 1, 2005, Boston, Massachusetts, USA (Materials Research Society symposium proceedings, Vol. 894). – Materials Research Society., 2005. – C.191-196. – ISBN 1558998489. DOI: 10.1557/PROC-0894-LL06-05 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
Published print: Jan 1, 2005
Published online: Feb 26, 2011
Identifiers:
Web of science: WOS:000238287300023
Scopus: 2-s2.0-33745335367
Elibrary: 15045711
Chemical Abstracts: 2006:535361
Chemical Abstracts (print): 145:199104
OpenAlex: W2118713026
Citing:
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Web of science 1
Scopus 1
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