The Smallest Possible Nanocrystals of Semiionic Oxides
(2003) In Journal of Chemical Physics 107(15). p.3336-3339- Abstract
- General bonding principles are used to predict the structure of individual nanocrystals in nanocrystalline materials with semiionic bonding. The relationship between the general principles and actual nanocrystal structures is demonstrated using titanium dioxide in the anatase form. The proposed nanocrystals simultaneously fulfill strict criteria of stoichiometry, high coordination, and balanced charge distribution. The smallest such nanocrystals are remarkably simple, e.g., consisting of less than 100 atoms in anatase. According to computer simulations, these nanocrystals show strong quantum size effects, while other clusters of similar size instead show typical defect characteristics.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457813
- author
- Persson, Petter LU ; Gebhardt, J. C. M. and Lunell, S.
- publishing date
- 2003
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 107
- issue
- 15
- pages
- 3336 - 3339
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:0037451985
- ISSN
- 0021-9606
- DOI
- 10.1021/jp022036e
- language
- English
- LU publication?
- no
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 3af324b2-6e1a-4080-b852-1a81385697af (old id 1457813)
- date added to LUP
- 2016-04-01 12:33:44
- date last changed
- 2022-04-21 17:11:30
@article{3af324b2-6e1a-4080-b852-1a81385697af, abstract = {{General bonding principles are used to predict the structure of individual nanocrystals in nanocrystalline materials with semiionic bonding. The relationship between the general principles and actual nanocrystal structures is demonstrated using titanium dioxide in the anatase form. The proposed nanocrystals simultaneously fulfill strict criteria of stoichiometry, high coordination, and balanced charge distribution. The smallest such nanocrystals are remarkably simple, e.g., consisting of less than 100 atoms in anatase. According to computer simulations, these nanocrystals show strong quantum size effects, while other clusters of similar size instead show typical defect characteristics.}}, author = {{Persson, Petter and Gebhardt, J. C. M. and Lunell, S.}}, issn = {{0021-9606}}, language = {{eng}}, number = {{15}}, pages = {{3336--3339}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{The Smallest Possible Nanocrystals of Semiionic Oxides}}, url = {{http://dx.doi.org/10.1021/jp022036e}}, doi = {{10.1021/jp022036e}}, volume = {{107}}, year = {{2003}}, }