Electronic structure of LiSi

Material type: 文書・図像類

Author: Kubota, Yoshiyukiほか

Publisher: Elsevier B.V.

Publication date: 2007-04

Material Format: Digital

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Note (General)：: Silicon is of special interest in lithium-ion batteries (LIBs) since it has large theoretical specific capacity or volumetric capacity. The crystal st...

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Material Type: 文書・図像類
Title: Electronic structure of LiSi
Author/Editor: Kubota, Yoshiyuki
Escano, Mary Clare Sison
Nakanishi, Hiroshi
Kasai, Hideaki
Author Heading: Kubota, Yoshiyuki
Escano, Mary Clare Sison
Nakanishi, Hiroshi
Kasai, Hideaki
Publication, Distribution, etc.: Elsevier B.V.
Publication Date: 2007-04
Publication Date (W3CDTF): 2007-04
Periodical title: Journal of Alloys and Compounds
No. or year of volume/issue: 458
Volume: 458
Pages: 151-157
Text Language Code: eng
Subject Heading: Electrode materials
Crystal structure
Electronic properties
Target Audience: 一般
Note (General): Silicon is of special interest in lithium-ion batteries (LIBs) since it has large theoretical specific capacity or volumetric capacity. The crystal structure, charge distribution and density of states of LiSi as the Li-poorest side compound at the start of Li intercalation mechanism for Si anode in LIBs has been studied by using Density Functional Theory calculations. The triangular pyramids are formed by four Li atoms. Compared with the charge density of crystalline Si, the Si-Si covalent bonds in LiSi become weak due to Li intercalation. On the other hand, the electrons around the Li atoms in LiSi increase compared with metallic Li. The Li atoms in LiSi have negative charge of 0.830～0.843 compared with metallic Li. These electrons, which are transferred from p electrons in the Si atoms, are mainly made of p electrons of the Li atoms. When considering the lithium intercalation reaction from crystalline Si to LiSi, the average intercalation voltage is 0.4053 V.
Source: https://u-fukui.repo.nii.ac.jp/?action=repository_action_common_download&item_id=21884&item_no=1&attribute_id=22&file_no=1
https://u-fukui.repo.nii.ac.jp/?action=repository_action_common_download&item_id=21884&item_no=1&attribute_id=22&file_no=1
Access Restrictions: 限定公開
Related Material (DOI): 10.1063/1.2733645
Data Provider (Database): 国立情報学研究所 : 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）
https://irdb.nii.ac.jp
Original Data Provider (Database): 福井大学 : 福井大学学術機関リポジトリ