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Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect |
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| Authors: | Javad Beheshtian Ali Ahmadi Peyghan Zargham Bagheri |
| Institution: | 1. Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran 2. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Islamshahr, Tehran, Iran 3. Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran |
| Abstract: | Following recent experimental works, herein we investigated chemical functionalization of a BN graphene-like sheet with hydrazine (N2H4) molecule based on the density functional theory. We found that the functionalization of the pristine sheet is not possible; while the presence of some structural defects such as Stone–Wales is essential to make it feasible. Functionalization energy of the defected sheet is calculated to be in the range of ?6.1 to ?7.4 kcal/mol at B3LYP/6-31G (d) level. Based on the obtained results, the functionalized BN sheet is found to be more soluble in water in comparison with the pristine sheet which is in good agreement with previous experimental reports. Also, it was found that the electronic properties of the defected sheet are slightly changed upon the chemical functionalization. |
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