Ab initio study on interaction and stability of lithium-doped amorphous carbons

Hiroki Ago; Motoki Kato; Kazuyuki Yahara; Kazunari Yoshizawa; Kazuyoshi Tanaka; Tokio Yamabe

doi:10.1149/1.1391756

Ab initio study on interaction and stability of lithium-doped amorphous carbons

Hiroki Ago, Motoki Kato, Kazuyuki Yahara, Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

Research output: Contribution to journal › Article › peer-review

26 Citations (Scopus)

Abstract

In order to further understand the Li storage mechanism of amorphous carbon materials used in Li-ion batteries, the interaction and relative stability of Li-doped aromatic carbon complexes were studied using ab initio molecular orbital method. The results show that the ionicity of Li decreases with increasing Li amount. This indicates the possibility of a mixture of Li...C and Li...Li covalent character in the higher Li-doped state.

Original language	English
Pages (from-to)	1262-1269
Number of pages	8
Journal	Journal of the Electrochemical Society
Volume	146
Issue number	4
DOIs	https://doi.org/10.1149/1.1391756
Publication status	Published - Apr 1999
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Renewable Energy, Sustainability and the Environment
Surfaces, Coatings and Films
Electrochemistry
Materials Chemistry

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10.1149/1.1391756

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title = "Ab initio study on interaction and stability of lithium-doped amorphous carbons",

abstract = "In order to further understand the Li storage mechanism of amorphous carbon materials used in Li-ion batteries, the interaction and relative stability of Li-doped aromatic carbon complexes were studied using ab initio molecular orbital method. The results show that the ionicity of Li decreases with increasing Li amount. This indicates the possibility of a mixture of Li...C and Li...Li covalent character in the higher Li-doped state.",

author = "Hiroki Ago and Motoki Kato and Kazuyuki Yahara and Kazunari Yoshizawa and Kazuyoshi Tanaka and Tokio Yamabe",

note = "Funding Information: This work was partially supported by the National Natural Science Foundation of China (Grant No. 51507012 ), the National Science & Technology Pillar Program ( 2013BAG05B00 ), the Excellent Young Scholars Research Fund of the Beijing Institute of Technology and Beijing Institute of Technology Research Fund Program for Young Scholars . Any opinions expressed in this paper are solely those of the authors and do not represent those of the sponsors. ",

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doi = "10.1149/1.1391756",

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T1 - Ab initio study on interaction and stability of lithium-doped amorphous carbons

AU - Ago, Hiroki

AU - Kato, Motoki

AU - Yahara, Kazuyuki

AU - Yoshizawa, Kazunari

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

N1 - Funding Information: This work was partially supported by the National Natural Science Foundation of China (Grant No. 51507012 ), the National Science & Technology Pillar Program ( 2013BAG05B00 ), the Excellent Young Scholars Research Fund of the Beijing Institute of Technology and Beijing Institute of Technology Research Fund Program for Young Scholars . Any opinions expressed in this paper are solely those of the authors and do not represent those of the sponsors.

PY - 1999/4

Y1 - 1999/4

N2 - In order to further understand the Li storage mechanism of amorphous carbon materials used in Li-ion batteries, the interaction and relative stability of Li-doped aromatic carbon complexes were studied using ab initio molecular orbital method. The results show that the ionicity of Li decreases with increasing Li amount. This indicates the possibility of a mixture of Li...C and Li...Li covalent character in the higher Li-doped state.

AB - In order to further understand the Li storage mechanism of amorphous carbon materials used in Li-ion batteries, the interaction and relative stability of Li-doped aromatic carbon complexes were studied using ab initio molecular orbital method. The results show that the ionicity of Li decreases with increasing Li amount. This indicates the possibility of a mixture of Li...C and Li...Li covalent character in the higher Li-doped state.

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JO - Journal of the Electrochemical Society

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Ab initio study on interaction and stability of lithium-doped amorphous carbons

Abstract

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