教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation
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出版(發表)日期2021/05/01
作品名稱Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation
作品名稱(其他語言)
著者Kui Wang; Qun Jing*; Zhenzhen Wan; Ming-Hsien Lee; Haiming Duan; Haibin Cao; Jun Zhang*
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出版者
著錄名稱、卷期、頁數Journal of Solid State Chemistry,297,122038
摘要The post-transition metal cations are widely used in rechargeable batteries, solar-cells, and birefringent compounds. In this paper, the electronic structures and birefringence of ternary CsSnX3 (X ​= ​Cl, I), CsPbX3 (X ​= ​Cl, Br, I), and binary MX2 (M ​= ​Sn, Pb; X ​= ​Cl, Br) compounds are investigated using the first-principles methods. The results show that these metal halides own different mechanism in stereochemical activity and birefringence, i.e., the stereochemical activity of lone-pair electrons are determined by energy difference between cation s states and halogen p states, and the stereochemical activity decreases from Cl to I. While the cation p states play an important role in determining the birefringence, and the birefringence increased from Cl to I.
關鍵字A first-principles investigation;Birefringence;Lone-pair;Post-transition metal halides
語言英文
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期刊性質國外
收錄於SCI;
產學合作
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審稿制度
國別英國
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