Electronic structure of LiSi

• 資料種別: 文書・図像類
• タイトル: Electronic structure of LiSi
• 著者・編者: Kubota, Yoshiyuki; Escano, Mary Clare Sison; Nakanishi, Hiroshi; Kasai, Hideaki
• 著者標目: Kubota, Yoshiyuki; Escano, Mary Clare Sison; Nakanishi, Hiroshi; Kasai, Hideaki
• 出版事項: Elsevier B.V.
• 出版年月日等: 2007-04
• 出版年（W3CDTF）: 2007-04
• タイトル（掲載誌）: Journal of Alloys and Compounds
• 巻号年月日等（掲載誌）: 458
• 掲載巻: 458
• 掲載ページ: 151-157
• 本文の言語コード: eng
• 件名標目: Electrode materials; Crystal structure; Electronic properties
• 対象利用者: 一般
• 一般注記: 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.
• 一次資料へのリンクURL: https://u-fukui.repo.nii.ac.jp/?action=repository_action_common_download&item_id=21884&item_no=1&attribute_id=22&file_no=1
• オンライン閲覧公開範囲: 限定公開
• 関連情報（DOI）: 10.1063/1.2733645
• 連携機関・データベース: 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
• 提供元機関・データベース: 福井大学 : 福井大学学術機関リポジトリ