CoFe2O4 nanoparticles （NPs） were synthesized by coprecipitation method using FeCl3·6H2O and CoCl2·6H2O as precursors.The synthesized conditions were optimized,such as added means of precipitator,quantity o...CoFe2O4 nanoparticles （NPs） were synthesized by coprecipitation method using FeCl3·6H2O and CoCl2·6H2O as precursors.The synthesized conditions were optimized,such as added means of precipitator,quantity of precipitator,the mol ratio of Fe 3＋ to Co2＋,reaction temperature and pH value.The synthesized material was characterized by XRD,TEM,FTIR,EDS,Raman and its magnetic properties were studied by VSM.The experimental results confirm that the sample is cubic spinel structure CoFe2O4 with a narrow size distribution and a good dispersion feature.CoFe2O4 NPs with well-controlled shape and size was obtained at 70℃.The magnetic properties indicate superparamagnetic behavior and good saturated magnetization.展开更多
Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption ma...Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 330 nm to 410 nm using finite element analysis and from 331.27 nm to 409.07 nm using quantum mechanical method, with increasing particle sizes from 40 nm to 50 nm. The measured absorption maxima matched the simulated results reasonably well and red-shifted to longer wavelengths from 315.59 nm to 426.73 nm with the increase in particle sizes from 30 nm to 50 nm. The DFT simulated, FEA simulated and experimentally derived optical band gap energies, Eg, were also acquired and compared. The simulated Egvalues decreased from 3.228 to 2.478 e V and from 3.266 to 2.456 e V, while the experimental Egvalue decreased from 3.473 to 2.697 e V, with increasing the particle sizes. The research demonstrated that the optical absorption of CoFe2O4 nanoparticles can be described with high accuracy using the quantum mechanical interpretation based on DFT. FEA based simulations have shown limitations for smaller(< 40 nm) nanoparticles likely due to the increased surface scattering that prevented a stable solution for simulations beyond the quasistatic limit. The DFT computational tool developed by this study can enable both the low cost computation and highly reliable prediction of optical absorption properties and optical band edges, and thus contribute to understanding and design of CoFe2O4 nanoparticle properties prior to fabrication and functionalization of them, for a wide range of applications especially for sensing and photonic wave modulations.展开更多
基金Funded by the National Natural Science Foundation of China(No.60877048)
文摘CoFe2O4 nanoparticles （NPs） were synthesized by coprecipitation method using FeCl3·6H2O and CoCl2·6H2O as precursors.The synthesized conditions were optimized,such as added means of precipitator,quantity of precipitator,the mol ratio of Fe 3＋ to Co2＋,reaction temperature and pH value.The synthesized material was characterized by XRD,TEM,FTIR,EDS,Raman and its magnetic properties were studied by VSM.The experimental results confirm that the sample is cubic spinel structure CoFe2O4 with a narrow size distribution and a good dispersion feature.CoFe2O4 NPs with well-controlled shape and size was obtained at 70℃.The magnetic properties indicate superparamagnetic behavior and good saturated magnetization.
基金supported by the Office of Naval Research (ONR), United States of America (USA), under the grant number N00014-16-1-3096。
文摘Optical properties of cobalt ferrite(CoFe2O4) nanoparticles are modeled and simulated employing finite element analysis(FEA) and density functional theory(DFT) for different particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 330 nm to 410 nm using finite element analysis and from 331.27 nm to 409.07 nm using quantum mechanical method, with increasing particle sizes from 40 nm to 50 nm. The measured absorption maxima matched the simulated results reasonably well and red-shifted to longer wavelengths from 315.59 nm to 426.73 nm with the increase in particle sizes from 30 nm to 50 nm. The DFT simulated, FEA simulated and experimentally derived optical band gap energies, Eg, were also acquired and compared. The simulated Egvalues decreased from 3.228 to 2.478 e V and from 3.266 to 2.456 e V, while the experimental Egvalue decreased from 3.473 to 2.697 e V, with increasing the particle sizes. The research demonstrated that the optical absorption of CoFe2O4 nanoparticles can be described with high accuracy using the quantum mechanical interpretation based on DFT. FEA based simulations have shown limitations for smaller(< 40 nm) nanoparticles likely due to the increased surface scattering that prevented a stable solution for simulations beyond the quasistatic limit. The DFT computational tool developed by this study can enable both the low cost computation and highly reliable prediction of optical absorption properties and optical band edges, and thus contribute to understanding and design of CoFe2O4 nanoparticle properties prior to fabrication and functionalization of them, for a wide range of applications especially for sensing and photonic wave modulations.
