| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1545084 | Physica E: Low-dimensional Systems and Nanostructures | 2013 | 5 Pages |
Abstract
⺠Functionalization of AlN nanotube (AlNNT) with acetylene investigated by DFT. ⺠Acetylene preferably tends to [2+2] addition on Al-N bonds of the tube surface. ⺠HOMO-LUMO gap of AlNNT has not changed significantly upon the functionalization. ⺠Global hardness and electrophilicity of AlNNT are slightly decreased. ⺠Field electron emission from the AlNNT surface may be improved upon this process.
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Authors
Mohammad T. Baei, Ali Ahmadi Peyghan, Zargham Bagheri,