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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Decreasing Nanocrystal Structural Disorder by Ligand Exchange: An Experimental and Theoretical Analysis

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Schleder, Gabriel R. [1, 2] ; Azevedo, Gustavo M. [3, 4] ; Nogueira, Icamira C. [5] ; Rebelo, Querem H. F. [5, 6] ; Bettini, Jefferson [1] ; Fazzio, Adalberto [1, 2] ; Leite, Edson R. [7, 1]
Total Authors: 7
[1] Brazilian Nanotechnol Natl Lab LNNano CNPEM, BR-13083970 Campinas, SP - Brazil
[2] Fed Univ ABC UFABC, BR-09210580 Sao Paulo - Brazil
[3] Brazilian Synchrotron Light Lab LNLS CNPEM, BR-13083970 Campinas, SP - Brazil
[4] Fed Univ Rio Grande Sul UFRGS, BR-90040060 Porto Alegre, RS - Brazil
[5] Fed Univ Amazonas UFAM, BR-69080900 Manaus, Amazonas - Brazil
[6] Fed Univ Western Para UFOPA, BR-68035110 Santarem, Para - Brazil
[7] Fed Univ Sao Carlos UFSCar, BR-13565905 Sao Carlos, SP - Brazil
Total Affiliations: 7
Document type: Journal article
Source: Journal of Physical Chemistry Letters; v. 10, n. 7, p. 1471-1476, APR 4 2019.
Web of Science Citations: 0

Nanocrystals (NCs) present unique physicochemical properties arising from their size and the presence of ligands. Comprehending and controlling the ligand-crystal interactions as well as the ligand exchange process is one of the central themes in NC science nowadays. However, the relationship between NC structural disorder and the ligand exchange effect in the NC atomic structure is not yet sufficiently understood. Here we combine pair distribution function analysis from electron diffraction data, extended X-ray absorption fine structure, and high-resolution transmission electron microscopy as experimental techniques and first-principles density functional theory calculations to elucidate the ligand exchange effects in the ZrO2 NC structure. We report a substantial decrease in the structural disorder for ZrO2 NCs caused by strain rearrangements during the ligand exchange process. These results can have a direct impact on the development of functional nanomaterials, especially in properties controlled by structural disorder. (AU)

FAPESP's process: 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties
Grantee:Adalberto Fazzio
Support type: Research Projects - Thematic Grants
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 17/18139-6 - Machine learning for Materials Science: 2D materials discovery and design
Grantee:Gabriel Ravanhani Schleder
Support type: Scholarships in Brazil - Doctorate