Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster
Publication type: Journal Article
Publication date: 2015-12-15
scimago Q1
wos Q1
SJR: 5.550
CiteScore: 27.6
Impact factor: 16.9
ISSN: 14337851, 15213773
PubMed ID:
26668109
General Chemistry
Catalysis
Abstract
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of the bare Ti8 O12 cluster composed of 8 Ti atoms forming a cube, in which O atoms are at midpoints of all of its edges, in excellent agreement with experimental results. Using natural bond orbital analysis, adaptive natural density partitioning algorithm, electron localization function, and partial charge plots, we find the origin of the particular stability of bare Ti8 O12 cluster: unique chemical bonding where eight electrons of Ti atoms interacting with each other in antiferromagnetic fashion to lower the total energy of the system. The bare Ti8 O12 is thus an unusual molecule stabilized by d-orbital antiferromagnetic coupling.
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26
Total citations:
26
Citations from 2025:
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GOST
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Yu X. et al. Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster // Angewandte Chemie - International Edition. 2015. Vol. 55. No. 5. pp. 1699-1703.
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Yu X., Oganov A. R., Popov I. A., Qian G., BOLDYREV A. A. Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster // Angewandte Chemie - International Edition. 2015. Vol. 55. No. 5. pp. 1699-1703.
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RIS
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TY - JOUR
DO - 10.1002/anie.201508439
UR - https://doi.org/10.1002/anie.201508439
TI - Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster
T2 - Angewandte Chemie - International Edition
AU - Yu, Xiaohu
AU - Oganov, A. R.
AU - Popov, Ivan A.
AU - Qian, Guangrui
AU - BOLDYREV, ALEXANDER A.
PY - 2015
DA - 2015/12/15
PB - Wiley
SP - 1699-1703
IS - 5
VL - 55
PMID - 26668109
SN - 1433-7851
SN - 1521-3773
ER -
Cite this
BibTex (up to 50 authors)
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@article{2015_Yu,
author = {Xiaohu Yu and A. R. Oganov and Ivan A. Popov and Guangrui Qian and ALEXANDER A. BOLDYREV},
title = {Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster},
journal = {Angewandte Chemie - International Edition},
year = {2015},
volume = {55},
publisher = {Wiley},
month = {dec},
url = {https://doi.org/10.1002/anie.201508439},
number = {5},
pages = {1699--1703},
doi = {10.1002/anie.201508439}
}
Cite this
MLA
Copy
Yu., Xiaohu, et al. “Antiferromagnetic Stabilization in the Ti 8 O 12 Cluster.” Angewandte Chemie - International Edition, vol. 55, no. 5, Dec. 2015, pp. 1699-1703. https://doi.org/10.1002/anie.201508439.
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