Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling the Condensation Process in ZrOCl2.8H2O Solutions
Science 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
|
| Journal |
Materials Research Society Symposium Proceedings
ISSN: 0272-9172
|
| Output data |
Year: 2006,
Volume: 894,
Number: Combinatorial Methods and Informatics in Materials Science,
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
|
|
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.