We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. T...We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.展开更多
Electrical properties and magnetoresistance have been studied in two series of xAg-La0.67（Ca0.65Ba0.35）0.33MnO3 and xPd-La0.67（Ca0.65Ba0.35）0.33MnO3 （abbreviated by xAg-LCBMO and xPd-LCBMO） composites. Both Pd a...Electrical properties and magnetoresistance have been studied in two series of xAg-La0.67（Ca0.65Ba0.35）0.33MnO3 and xPd-La0.67（Ca0.65Ba0.35）0.33MnO3 （abbreviated by xAg-LCBMO and xPd-LCBMO） composites. Both Pd and Ag addition induce a decrease in resistivity and an increase in temperature at which the resistivity reaches its maximum. This is mainly due to the improvement of grain boundaries caused by the segregation of good conductive metal grains on the grain boundaries/surfaces. In addition, both Pd and Ag addition induce a large enhancement of room temperature magnetoresistance （RTMR）. Note that 27% molar ratio of Ag addition induces a large RTMR of about 70%, about ten times larger than pure LCBMO, whereas 27% molar ratio Pd addition brings a much larger RTMR of about 170%. The large enhancements of MR can be attributed to the decrease in resistivity of the samples caused by the good conductive metal. On the other hand, the polarization of Pd atoms near the Mn ions on the grain surfaces/boundaries plays a very im-portant role in the increase in MR, which induces a large number of spin clusters in Pd-added samples.展开更多
Using a microscopic four-body cluster model,we investigate the spectral properties and structural configurations of the ^(10)Be nucleus.We calculate physical quantities such as the root-mean-squared(r.m.s.)radii and e...Using a microscopic four-body cluster model,we investigate the spectral properties and structural configurations of the ^(10)Be nucleus.We calculate physical quantities such as the root-mean-squared(r.m.s.)radii and electromagnetic transition strengths.The theoretical results for the energies and certain electromagnetic transition strengths of the low-lying states show good agreement with experimental data.In particular,the enhancement of the r.m.s.radius and isoscalar monopole transition strength of the O_(3)^(+) state indicates a well-developed cluster structure.We obtained three 1-states in E_(x)<15 MeV that show remarkable dipole transition strengths,suggesting that the 1-states may have cluster structure.Using the obtained wave functions,we calculate the reduced-width amplitudes(RWAs)to investigate the SHe+α and'Be+n two-body cluster structures in ^(10)Be.The results suggest that the lowlying states show the two-body ^(6)He+α and ^(9)Be+n configuration,with the ^(6)He+α components of the two-body structure diminishing as the energy increases,which due to the breakup of He and ^(9)Be at higher excitation energies.Moreover,a few states above the α+α+n+n threshold still exhibit significant 9Be+n components.展开更多
The growth of Fe nanoclusters oN the Ge（001） surface has been studied using low-temperature scanning tunneling microscopy （STM） and density functional theory （DFT） calculations. STM results indicate that Fe nucl...The growth of Fe nanoclusters oN the Ge（001） surface has been studied using low-temperature scanning tunneling microscopy （STM） and density functional theory （DFT） calculations. STM results indicate that Fe nucleates on the Ge（001） surface, forming well-ordered nanoclusters of uniform size. Depending on the preparation conditions, two types of nanoclusters were observed having either four or sixteen Fe atoms within a nanocluster. The results were confirmed by DFT calculations. Annealing the nanoclusters at 420 K leads to the formation of nanorow structures, due to cluster mobility at such temperature. The Fe nanoclusters and nanorow structures formed on the Ge（001） surface show a superparamagnetic behaviour as measured by X-ray magnetic circular dichroism.展开更多
Superparamagnetic iron oxide （SPIO） nanoparticle clusters are one unique form which can enhance magnetic relaxivity and improve the magnetic resonance imaging contrast at the same iron concentration, comparing to si...Superparamagnetic iron oxide （SPIO） nanoparticle clusters are one unique form which can enhance magnetic relaxivity and improve the magnetic resonance imaging contrast at the same iron concentration, comparing to single SPIO nanoparticles. Controlling of cluster size and other structural parameters have drawn great interests in this field to further improve their magnetic properties. In this study, we investigated how the interparticle distance （also known as neighbor distance） of SP10 nanocrystals within clusters affect their magnetic relaxation behaviors. To adjust the neighbor distance, different amount of cholesterol （CHO） was chosen as model spacers embedded into SPIO nanocluster systems with the help of amphiphilic diblock copolymer poly（ethylene glyco）-polyester. Small- angle X-ray scattering was applied to quantify the neighbor distance of SPIO clusters. The results demonstrated that the averaged SPIO nanocrystal neighbor distance of nan- oclusters increased with higher amount of added CHO. Moreover, these SPIO nanocrystal clusters had the promi- nent magnetic relaxation properties. Simultaneously, con- trolling of SPIO nanocrystal neighbor distance can regulate the saturation magnetization （Ms） and magnetic resonance （MR） T2 relaxation of the aggregation, and ultimately obtain better MR contrast effects with decreased neighbor distance.展开更多
文摘We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.
文摘Electrical properties and magnetoresistance have been studied in two series of xAg-La0.67（Ca0.65Ba0.35）0.33MnO3 and xPd-La0.67（Ca0.65Ba0.35）0.33MnO3 （abbreviated by xAg-LCBMO and xPd-LCBMO） composites. Both Pd and Ag addition induce a decrease in resistivity and an increase in temperature at which the resistivity reaches its maximum. This is mainly due to the improvement of grain boundaries caused by the segregation of good conductive metal grains on the grain boundaries/surfaces. In addition, both Pd and Ag addition induce a large enhancement of room temperature magnetoresistance （RTMR）. Note that 27% molar ratio of Ag addition induces a large RTMR of about 70%, about ten times larger than pure LCBMO, whereas 27% molar ratio Pd addition brings a much larger RTMR of about 170%. The large enhancements of MR can be attributed to the decrease in resistivity of the samples caused by the good conductive metal. On the other hand, the polarization of Pd atoms near the Mn ions on the grain surfaces/boundaries plays a very im-portant role in the increase in MR, which induces a large number of spin clusters in Pd-added samples.
文摘Using a microscopic four-body cluster model,we investigate the spectral properties and structural configurations of the ^(10)Be nucleus.We calculate physical quantities such as the root-mean-squared(r.m.s.)radii and electromagnetic transition strengths.The theoretical results for the energies and certain electromagnetic transition strengths of the low-lying states show good agreement with experimental data.In particular,the enhancement of the r.m.s.radius and isoscalar monopole transition strength of the O_(3)^(+) state indicates a well-developed cluster structure.We obtained three 1-states in E_(x)<15 MeV that show remarkable dipole transition strengths,suggesting that the 1-states may have cluster structure.Using the obtained wave functions,we calculate the reduced-width amplitudes(RWAs)to investigate the SHe+α and'Be+n two-body cluster structures in ^(10)Be.The results suggest that the lowlying states show the two-body ^(6)He+α and ^(9)Be+n configuration,with the ^(6)He+α components of the two-body structure diminishing as the energy increases,which due to the breakup of He and ^(9)Be at higher excitation energies.Moreover,a few states above the α+α+n+n threshold still exhibit significant 9Be+n components.
基金This work was supported by Science Foundation Ireland （Principal Investigator grant No. 06/IN.1/191 and Research Frontiers Programme grant No. 07/ RFP/MASF185）. The authors wish to thank Trinity College High Performance Cluster, funded by the Higher Education Authority under the Program for Research in Third Level Institutes, for the use of their computing facilities.
文摘The growth of Fe nanoclusters oN the Ge（001） surface has been studied using low-temperature scanning tunneling microscopy （STM） and density functional theory （DFT） calculations. STM results indicate that Fe nucleates on the Ge（001） surface, forming well-ordered nanoclusters of uniform size. Depending on the preparation conditions, two types of nanoclusters were observed having either four or sixteen Fe atoms within a nanocluster. The results were confirmed by DFT calculations. Annealing the nanoclusters at 420 K leads to the formation of nanorow structures, due to cluster mobility at such temperature. The Fe nanoclusters and nanorow structures formed on the Ge（001） surface show a superparamagnetic behaviour as measured by X-ray magnetic circular dichroism.
基金supported by the National Key Basic Research Program of China (2013CB933903)the National High Technology R&D Program of China (2012BAI23B08)the National Natural Science Foundation of China (20974065, 51173117 and 50830107)
文摘Superparamagnetic iron oxide （SPIO） nanoparticle clusters are one unique form which can enhance magnetic relaxivity and improve the magnetic resonance imaging contrast at the same iron concentration, comparing to single SPIO nanoparticles. Controlling of cluster size and other structural parameters have drawn great interests in this field to further improve their magnetic properties. In this study, we investigated how the interparticle distance （also known as neighbor distance） of SP10 nanocrystals within clusters affect their magnetic relaxation behaviors. To adjust the neighbor distance, different amount of cholesterol （CHO） was chosen as model spacers embedded into SPIO nanocluster systems with the help of amphiphilic diblock copolymer poly（ethylene glyco）-polyester. Small- angle X-ray scattering was applied to quantify the neighbor distance of SPIO clusters. The results demonstrated that the averaged SPIO nanocrystal neighbor distance of nan- oclusters increased with higher amount of added CHO. Moreover, these SPIO nanocrystal clusters had the promi- nent magnetic relaxation properties. Simultaneously, con- trolling of SPIO nanocrystal neighbor distance can regulate the saturation magnetization （Ms） and magnetic resonance （MR） T2 relaxation of the aggregation, and ultimately obtain better MR contrast effects with decreased neighbor distance.
