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Title: Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface

Abstract

Oxidation of silicon nanoclusters depending on the temperature and oxygen pressure is explored from first principles using the evolutionary algorithm, and structural and thermodynamic analysis. From our calculations of 90 SinOm clusters we found that under normal conditions oxidation does not stop at the stoichiometric SiO2 composition, as it does in bulk silicon, but goes further placing extra oxygen atoms on the cluster surface. These extra atoms are responsible for light emission, relevant to reactive oxygen species and many of them are magnetic. We argue that the super-oxidation effect is size-independent and discuss its relevance to nanotechnology and miscellaneous applications, including biomedical ones.

Authors:
; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1336193
Report Number(s):
BNL-113149-2016-JA
Journal ID: ISSN 2040-3364; NANOHL
DOE Contract Number:  
SC00112704
Resource Type:
Journal Article
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 8; Journal Issue: 44; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Lepeshkin, Sergey, Baturin, Vladimir, Tikhonov, Evgeny, Matsko, Nikita, Uspenskii, Yurii, Naumova, Anastasia, Feya, Oleg, Schoonen, Martin A., and Oganov, Artem R. Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. United States: N. p., 2016. Web. doi:10.1039/C6NR07504E.
Lepeshkin, Sergey, Baturin, Vladimir, Tikhonov, Evgeny, Matsko, Nikita, Uspenskii, Yurii, Naumova, Anastasia, Feya, Oleg, Schoonen, Martin A., & Oganov, Artem R. Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. United States. https://doi.org/10.1039/C6NR07504E
Lepeshkin, Sergey, Baturin, Vladimir, Tikhonov, Evgeny, Matsko, Nikita, Uspenskii, Yurii, Naumova, Anastasia, Feya, Oleg, Schoonen, Martin A., and Oganov, Artem R. 2016. "Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface". United States. https://doi.org/10.1039/C6NR07504E.
@article{osti_1336193,
title = {Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface},
author = {Lepeshkin, Sergey and Baturin, Vladimir and Tikhonov, Evgeny and Matsko, Nikita and Uspenskii, Yurii and Naumova, Anastasia and Feya, Oleg and Schoonen, Martin A. and Oganov, Artem R.},
abstractNote = {Oxidation of silicon nanoclusters depending on the temperature and oxygen pressure is explored from first principles using the evolutionary algorithm, and structural and thermodynamic analysis. From our calculations of 90 SinOm clusters we found that under normal conditions oxidation does not stop at the stoichiometric SiO2 composition, as it does in bulk silicon, but goes further placing extra oxygen atoms on the cluster surface. These extra atoms are responsible for light emission, relevant to reactive oxygen species and many of them are magnetic. We argue that the super-oxidation effect is size-independent and discuss its relevance to nanotechnology and miscellaneous applications, including biomedical ones.},
doi = {10.1039/C6NR07504E},
url = {https://www.osti.gov/biblio/1336193}, journal = {Nanoscale},
issn = {2040-3364},
number = 44,
volume = 8,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 2016},
month = {Fri Jan 01 00:00:00 EST 2016}
}