Journal
STRUCTURAL CHEMISTRY
Volume 24, Issue 5, Pages 1565-1570Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-012-0189-6
Keywords
Adsorption; DFT; B3LYP; Graphene-like; Hydrazine
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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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