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The Smallest Possible Nanocrystals of Semiionic Oxides

Persson, Petter LU ; Gebhardt, J. C. M. and Lunell, S. (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:
author
publishing date
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
external identifiers
  • scopus:0037451985
ISSN
0021-9606
DOI
10.1021/jp022036e
language
English
LU publication?
no
id
3af324b2-6e1a-4080-b852-1a81385697af (old id 1457813)
date added to LUP
2009-08-28 12:21:49
date last changed
2018-02-18 03:48:33
@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},
  series       = {Journal of Chemical Physics},
  title        = {The Smallest Possible Nanocrystals of Semiionic Oxides},
  url          = {http://dx.doi.org/10.1021/jp022036e},
  volume       = {107},
  year         = {2003},
}