期刊論文
| 學年 | 84 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 1996-01-01 |
| 作品名稱 | First-principles study of the atomistic and electronic structure of the niobium--alumina (0001) interface10.1080/095008396180650 |
| 作品名稱（其他語言） | |
| 著者 | Kruse, C.; Finnis, N. W.; 林志興; Lin, Jyh-shing; Payne, M. C.; Milman, V.; Vita, A. De.; Gillan, M. J. |
| 單位 | 淡江大學化學學系 |
| 出版者 | Taylor & Francis |
| 著錄名稱、卷期、頁數 | Philosophical magazine letters 73(6), pp.377-385 |
| 摘要 | We report first-principles self-consistent calculations of the atomistic structure and local electronic densities of states of the system Nb on alpha-Al2O3 (sapphire). We find that a monolayer of Nb strongly prefers those surface sites on Al2O3(0001) that are occupied by Al in the bulk, and the bonding is very ionic. When eight layers of Nb are simulated in contact with O-terminated Al2O3(0001), the metal shows appreciable interlayer relaxation near the interface. When the Al2O3 is terminated instead by Al, the adjacent Nb lattice is much less distorted. We see significant differences in the local electronic structure between these cases. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 0950-0839 |
| 期刊性質 | 國內 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | TWN |
| 公開徵稿 | |
| 出版型式 | ,電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/24984 ) |