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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. 相似文献
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Ali Ahmadi Peyghan Mohammad Bigdeli Tabar Sirous Yourdkhani 《Journal of Cluster Science》2013,24(4):1011-1020
By using density functional theory calculations, we have investigated the adsorption of OH and OCH3 free radicals on a BC2N nanotube based on the energetic, electronic and geometric properties. The adsorption of radicals on the top of a B atom is more favorable than that on the other sites and reaction energies have been calculated to be in the range of ?0.57 to ?1.48 eV for OH and ?0.27 to ?1.19 eV for OCH3. It was found that the adsorption of radicals may facilitate the electron emission from the BC2N nanotube surface by decreasing the work function due to the charge transfer which occurs between the tube and radicals. Also, HOMO/LUMO gap of the tube is significantly decreased, which may result in the increase of the electrical conductivity of the tube. 相似文献
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This paper presents the design principles of a novel optimized microring-based uni-traveling carrier photodiode (MR-UTC-PD), for wavelength division multiplexing (WDM) optical systems. The fundamental parameters for output characteristics such as quantum efficiency and 3-dB bandwidth of MR-UTC-PD are discussed. We analyze the effects of basic parameters as effective ring radius, definite coupling condition and the suitable cross section on the MR-UTC-PD main characteristics for high performance of the device. It is shown that the maximum quantum efficiency and most efficient performance of the device can be obtained at critical coupling condition. We show that the maximum 3-dB bandwidth and an efficient approach for high bandwidth-efficiency product can be achieved at overcoupling condition. In this regard, some design curves are presented for the optimized MR-UTC-PD. 相似文献