High-Throughput Identification of Electrides from All Known Inorganic Materials
Тип публикации: Journal Article
Дата публикации: 2018-10-10
scimago Q1
wos Q1
БС1
SJR: 2.065
CiteScore: 12.0
Impact factor: 7.0
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Краткое описание
In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60,000 compounds, we identify 69 new electride candidates. We report on all these candidates and discuss the structural and chemical factors leading to electride formation. Among these candidates, our work identifies the first partially-filled 3d transition metal containing electrides Ba3CrN3 and Sr3CrN3; an unexpected finding that contravenes conventional chemistry.
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ГОСТ |
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BibTex |
MLA
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ГОСТ
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Burton L. et al. High-Throughput Identification of Electrides from All Known Inorganic Materials // Chemistry of Materials. 2018. Vol. 30. No. 21. pp. 7521-7526.
ГОСТ со всеми авторами (до 50)
Скопировать
Burton L., Ricci F., Chen W., Rignanese G., Hautier G. High-Throughput Identification of Electrides from All Known Inorganic Materials // Chemistry of Materials. 2018. Vol. 30. No. 21. pp. 7521-7526.
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RIS
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TY - JOUR
DO - 10.1021/acs.chemmater.8b02526
UR - https://doi.org/10.1021/acs.chemmater.8b02526
TI - High-Throughput Identification of Electrides from All Known Inorganic Materials
T2 - Chemistry of Materials
AU - Burton, Lee
AU - Ricci, F.
AU - Chen, Wei
AU - Rignanese, Gian-Marco
AU - Hautier, Geoffroy
PY - 2018
DA - 2018/10/10
PB - American Chemical Society (ACS)
SP - 7521-7526
IS - 21
VL - 30
SN - 0897-4756
SN - 1520-5002
ER -
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BibTex (до 50 авторов)
Скопировать
@article{2018_Burton,
author = {Lee Burton and F. Ricci and Wei Chen and Gian-Marco Rignanese and Geoffroy Hautier},
title = {High-Throughput Identification of Electrides from All Known Inorganic Materials},
journal = {Chemistry of Materials},
year = {2018},
volume = {30},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/acs.chemmater.8b02526},
number = {21},
pages = {7521--7526},
doi = {10.1021/acs.chemmater.8b02526}
}
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MLA
Скопировать
Burton, Lee, et al. “High-Throughput Identification of Electrides from All Known Inorganic Materials.” Chemistry of Materials, vol. 30, no. 21, Oct. 2018, pp. 7521-7526. https://doi.org/10.1021/acs.chemmater.8b02526.