期刊論文
| 學年 | 99 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2011-03-01 |
| 作品名稱 | Effect of passivants in energy gap of Si47X24Y36 nano-clusters: A theoretical investigation |
| 作品名稱（其他語言） | |
| 著者 | Chen, Wen-Hao; Chang, Chih-Hsiang; Chang, Yeong-Sheng; Pan, Jiunn-Hung; Wang, Houng-Wei; Chou, Yu-Ma; Wang, Bo-Cheng |
| 單位 | 淡江大學化學學系 |
| 出版者 | Amsterdam: Elsevier BV * North-Holland |
| 著錄名稱、卷期、頁數 | Physica E: Low-dimensional Systems and Nanostructures 43(4), pp.948-953 |
| 摘要 | Passivation on the surface of the nano-cluster Si-47 core cluster can lead to the formation of Si47X24Y36. where X and Y represent the inner and outer layer passivated positions, respectively. Accordingly, X and Y positions can accommodate one and three passivants, respectively. Herein, the density functional theory (DFT) and B3LYP method with the 6-31G(d) basis set were used to generate the electronic structures (HOMO. LUMO and energy gap between HOMO and LUMO) for two different fully passivated Si nano-clusters of Si47X60 and Si47X24Y36, both with a T-d symmetry. The optimized structures were obtained with the local density approximation (LDA) implemented in SIESTA package. For fully passivated Si47X60 nano-clusters (X=-H, -CH3, -OH, -NH2, -F, -SiH3, -SH, -CI, -C2H5 and -OCH3) alkyl passivants (-CH3 and -C2H5) affect insignificantly the calculated energy gaps while electron-withdrawing passivants give red-shifted electronic spectra. Same investigations were also conducted for the partially hydrogenated Si nano-clusters, inner layer passivated Si47X24H36 and outer layer passivated Si47H24Y36. The calculated energy gaps of Si nano-clusters with inner layer passivation (Si47X24H36) are close to that of Si47X60, both inner and outer layers passivated. Hence, the outer layer passivant effect is insignificant, which is also demonstrated by insignificant changes in energy gaps (<= 0.5 eV) for the Si nano-clusters with outer layer passivation since the difference of the Mulliken charge is <= 0.1 eV. (C) 2010 Elsevier B.V. All rights reserved. |
| 關鍵字 | Red shift ; Spectral line shift ; Alkyl ; Local density approximation;Symmetry property;Electronic structure;Theoretical study;Density functional method;Energy gap |
| 語言 | en |
| ISSN | 1386-9477 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Wang, Bo-Cheng |
| 審稿制度 | |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | 紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/58251 ) |