Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods
We present a computational study by density functional theory (DFT) of entire silicon nanorods with up to 1648 atoms without any periodicity or symmetry imposed. The nanorods have been selected to have varying aspect ratios and levels of surface passivation with hydrogen. The structures of the nanor...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
2009-12-10.
|
| Subjects: | |
| Online Access: | Get fulltext Get fulltext |