| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561973 | Computational Materials Science | 2012 | 4 Pages |
Abstract
⺠H adsorption on the B12P12 is energetically more favorable than that on B12N12 or BNNTs. ⺠Calculating the change of enthalpy and Gibbs free energy of an H adsorption on the B12P12 nanocluster. ⺠The HOMO/LUMO gap of B12P12 is dramatically reduced to one-half its initial value upon H adsorption on its B atom.
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Authors
Javad Beheshtian, Mohammad Kamfiroozi, Zargham Bagheri, Ali Ahmadi,