期刊論文
| 學年 | 105 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2017-04-27 |
| 作品名稱 | DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals：Choice for Better Anion |
| 作品名稱（其他語言） | |
| 著者 | Beenish Bashir; Bingbing Zhang; Ming-Hsien Lee; Shilie Pan; Zhihua Yang |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Inorganic Chemistry 56(10), p.5636-5645 |
| 摘要 | Replacing hydroxyl anions OH¯ by fluorine anions F¯ in borates can cause the blue shift of the UV cutoff edge and also exhibits apparent differences in nonlinear optical (NLO) properties. To clarify the intrinsic difference between OH¯ anions and F¯ anions, several typical borates with different types of cations (p-cations with lone-pair electrons, trivalent rare-earth, and alkaline earth metals) have been studied. The theoretical studies reveal that the blue shift in the band gap of borates with fluorine as compared to those with hydroxyl can be assumed to be the result of weaker interaction of the cation-fluoride (La/Bi/B-F) bonds compared to that of the cation-oxygen and hydroxyl bonds. NLO properties are found to have the order of BiB2O4F > BiB2O4(OH)> LaB2O4F ≈ LaB2O4(OH). The large difference can be attributed mainly to the stereochemical activity of the lone pair (SCALP) effect of the Bi cations and the special BO3F with strong anisotropy as compared to the BO4 group. The energy spanning of F-2p orbitals is more extended in BiB2O4F as compared to LaB2O4F, Sr3B6O11F2, and Ba3B6O11F2 due to the bonding of Bi/B-F, which indicates F-2p orbitals have more chance to overlap with surrounding atoms and enhance the polarizability in all systems. Moreover, the degree of SCALP of the Bi cations is apparently activated by the introduction of the F¯ anions, which causes an obvious enhancement in NLO properties in bismuth borates with F¯. These investigations will help us to classify the solid-state chemistry of F¯ and OH¯ anions in borate systems with different types of metal cations. |
| 關鍵字 | |
| 語言 | en_US |
| ISSN | |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | ,電子版,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/111890 ) |