In this paper functionalized multiwall carbon nanotubes (FMWCNT) were modified using atenolol as a class of drugs that were used in cardiovascular diseases containing reactable nitrogen, which could attach chemically ...In this paper functionalized multiwall carbon nanotubes (FMWCNT) were modified using atenolol as a class of drugs that were used in cardiovascular diseases containing reactable nitrogen, which could attach chemically to functionalized MWCNT. This product was characterized by Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. These spectrums proved the existence of nitrogen atoms of amide due to new functional group. The morphology were also determined by scanning electron microscopy (SEM) and showed that this product was synthesized in the nanometer dimension. Thermal gravimetery (TGA) analysis was also used to evaluate thermal properties.展开更多
The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density fu...The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density functional theory(cDFT)are often used to obtain the transfer properties for small polarons.In this work we have implemented the cDFT plus the Hubbard U correction method in the projector augmented wave(PAW)framework,andapplied it to study polaron transfer in the bulk phases of TiO_(2).We have confirmed that the parameter U can have significant impact on theoretical prediction of polaronic properties.It was found that using the Hubbard U calculated by the cDFT method with the same orbital projection as used in DFT+U,one can obtain theoretical prediction of polaronic properties of rutile and anatase phases of TiO_(2) in good agreement with experiment.This work indicates that the cDFT+U method with consistently evaluated U is a promising first-principles approach to polaronic properties of transition metal oxides without empirical input.展开更多
文摘In this paper functionalized multiwall carbon nanotubes (FMWCNT) were modified using atenolol as a class of drugs that were used in cardiovascular diseases containing reactable nitrogen, which could attach chemically to functionalized MWCNT. This product was characterized by Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. These spectrums proved the existence of nitrogen atoms of amide due to new functional group. The morphology were also determined by scanning electron microscopy (SEM) and showed that this product was synthesized in the nanometer dimension. Thermal gravimetery (TGA) analysis was also used to evaluate thermal properties.
基金supported by the National Natural Science Foundation of China (No.21873005 and No.21911530231)High-Performance Computing Platform of Peking University
文摘The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density functional theory(cDFT)are often used to obtain the transfer properties for small polarons.In this work we have implemented the cDFT plus the Hubbard U correction method in the projector augmented wave(PAW)framework,andapplied it to study polaron transfer in the bulk phases of TiO_(2).We have confirmed that the parameter U can have significant impact on theoretical prediction of polaronic properties.It was found that using the Hubbard U calculated by the cDFT method with the same orbital projection as used in DFT+U,one can obtain theoretical prediction of polaronic properties of rutile and anatase phases of TiO_(2) in good agreement with experiment.This work indicates that the cDFT+U method with consistently evaluated U is a promising first-principles approach to polaronic properties of transition metal oxides without empirical input.
