Density functional theory at the BP86 level was used to investigate the influence of equatorial ligands on the Ni–Ni interactions and magnetic coupling properties of metal string complexes [Ni3（L）4（NCS）2] （L rep...Density functional theory at the BP86 level was used to investigate the influence of equatorial ligands on the Ni–Ni interactions and magnetic coupling properties of metal string complexes [Ni3（L）4（NCS）2] （L represents the rigid equatorial ligands; L = dzp- （1）, mpmpa- （2）, mppda- （3）, mptpa- （4））. The following conclusions can be drawn. （1） With increasing the radius of the connecting atom in the cental ring in equatorial ligands, the two pyridine rings bend down, resulting in the decreasing distance between the two pyridine-nitrogen atoms and the Ni–Ni distance. Therefore, the strength order of the Ni–Ni interaction is 4 〉 2 〉 3 〉 1. The Ni–Ni interactions in 2 and 4 are stronger than those in Ni3（dpa）4（NCS）2 containing no-rigid equatorial ligands. （2） The calculated -Jab is 4 〉 2 〉 3 〉 1. There are two types of magnetic exchange pathways in these complexes： the σ-type pathway through the Ni36＋ chains and the δ-type pathway through the equatorial ligands. The magnetic coupling through the metals is the dominant part. Hence, the magnetic coupling strength increases with increasing the Ni–Ni interaction. Modifying the radius of the connecting atom may be one of the means to fine tuning of magnetic coupling strength of this kind of metal string complexes.展开更多
An approximate calculation of the exchange interaction constant J_(RT)between the rare-earth sublattice and the transition metal sublattice in R_2Fe_(17-x)Al_x (R= Tb,Gd, and Dy) compounds is given by the molecular-fi...An approximate calculation of the exchange interaction constant J_(RT)between the rare-earth sublattice and the transition metal sublattice in R_2Fe_(17-x)Al_x (R= Tb,Gd, and Dy) compounds is given by the molecular-field model and the results of neutron diffraction.The calculated values, -J_(R,T)/k, for Dy_2Fe_(17-x)Al_x (x=5, 6, 7 and 8), Tb_2Fe_(10)Al_7,Gd_2Fe_(17-x)Al_x (x=7, 8) compounds are 8.62K, 8.64K, 9.52K, 10.34K and 10.66K, 10.65K, and 9.85K,respectively, they are in agreement with the experimental values, -J_(R,T)/k, of Dy_2Fe_(17-x)Al_x(x=5, 6, 7 and 8), Tb_2Fe_(10)Al_7 and Gd_2Fe_(17-x)Al_x (x=7, 8) compounds, which are 8.77K, 9.25K,10.1K, 10.9K and 10.35K, 10.1K, and 10.3K, respectively. The origins of the difference between thecalculated and the experimental results are discussed.展开更多
tructuraland magnetic propertiesof Ho2 AlFe16 x Mnx( x= 0 8) compoundshave been in vestigated by means of x ray diffraction and magnetization measurements. Thecompoundshave a hexagonal Th2 Ni17 typestructure. W...tructuraland magnetic propertiesof Ho2 AlFe16 x Mnx( x= 0 8) compoundshave been in vestigated by means of x ray diffraction and magnetization measurements. Thecompoundshave a hexagonal Th2 Ni17 typestructure. With increasing x,the unit cell volumes have a smallincreaseinitially,followed by a greaterlinearincrease. The Curietemperatureandthe saturation magnetization of these compounds show marvelous drop with increasing x. The valuesofJRTofthecompoundsfor x =2 ,3 , and 4 are given.展开更多
Multireference configuration interaction calculations are carried out on 11 Λ–S low-lying electronic states of indium dimers. The states are investigated with spin–orbit pseudopotentials via the state-interacting m...Multireference configuration interaction calculations are carried out on 11 Λ–S low-lying electronic states of indium dimers. The states are investigated with spin–orbit pseudopotentials via the state-interacting method, and characterized by fitted spectroscopic constants based on computed potential energy curves. The vibrational structures of the double-potential well 0^＋g （I） （ ^3 Σ g^- ） state are also analyzed. The experimentally observed absorption spectrum centred at ～ 13000cm-1 is simulated and assigned to X 3 Πu （v＇=0）–3Πg transition according to the present ab initio calculations on transition energies and dipole moment functions.展开更多
Using our recently published electron’s charge electromagnetic flux manifold fiber model of the electron, described by analytical method and numerical simulations, we show how the fine structure constant is embedded ...Using our recently published electron’s charge electromagnetic flux manifold fiber model of the electron, described by analytical method and numerical simulations, we show how the fine structure constant is embedded as a geometrical proportionality constant in three dimensional space of its charge manifold and how this dictates the first QED term one-loop contribution of its anomalous magnetic moment making for the first time a connection of its intrinsic characteristics with physical geometrical dimensions and therefore demonstrating that the physical electron charge cannot be dimensionless. We show that the fine structure constant (FSC) α, and anomalous magnetic moment α<sub>μ</sub> of the electron is related to the sphericity of its charge distribution which is not perfectly spherical and thus has a shape, and therefore its self-confined charge possesses measurable physical dimensions. We also explain why these are not yet able to be measured by past and current experiments and how possible we could succeed.展开更多
基金supported by the Natural Science Foundation of Guangdong Province(S2012010008763)Ministry of Education and Guangdong Province(2010B090400184)Science and Technology Program of Guangzhou City(2011J4300063)
文摘Density functional theory at the BP86 level was used to investigate the influence of equatorial ligands on the Ni–Ni interactions and magnetic coupling properties of metal string complexes [Ni3（L）4（NCS）2] （L represents the rigid equatorial ligands; L = dzp- （1）, mpmpa- （2）, mppda- （3）, mptpa- （4））. The following conclusions can be drawn. （1） With increasing the radius of the connecting atom in the cental ring in equatorial ligands, the two pyridine rings bend down, resulting in the decreasing distance between the two pyridine-nitrogen atoms and the Ni–Ni distance. Therefore, the strength order of the Ni–Ni interaction is 4 〉 2 〉 3 〉 1. The Ni–Ni interactions in 2 and 4 are stronger than those in Ni3（dpa）4（NCS）2 containing no-rigid equatorial ligands. （2） The calculated -Jab is 4 〉 2 〉 3 〉 1. There are two types of magnetic exchange pathways in these complexes： the σ-type pathway through the Ni36＋ chains and the δ-type pathway through the equatorial ligands. The magnetic coupling through the metals is the dominant part. Hence, the magnetic coupling strength increases with increasing the Ni–Ni interaction. Modifying the radius of the connecting atom may be one of the means to fine tuning of magnetic coupling strength of this kind of metal string complexes.
基金This work was supported by the Research Fund of Hebei Education Committee(Grant No.2001108).
文摘An approximate calculation of the exchange interaction constant J_(RT)between the rare-earth sublattice and the transition metal sublattice in R_2Fe_(17-x)Al_x (R= Tb,Gd, and Dy) compounds is given by the molecular-field model and the results of neutron diffraction.The calculated values, -J_(R,T)/k, for Dy_2Fe_(17-x)Al_x (x=5, 6, 7 and 8), Tb_2Fe_(10)Al_7,Gd_2Fe_(17-x)Al_x (x=7, 8) compounds are 8.62K, 8.64K, 9.52K, 10.34K and 10.66K, 10.65K, and 9.85K,respectively, they are in agreement with the experimental values, -J_(R,T)/k, of Dy_2Fe_(17-x)Al_x(x=5, 6, 7 and 8), Tb_2Fe_(10)Al_7 and Gd_2Fe_(17-x)Al_x (x=7, 8) compounds, which are 8.77K, 9.25K,10.1K, 10.9K and 10.35K, 10.1K, and 10.3K, respectively. The origins of the difference between thecalculated and the experimental results are discussed.
文摘tructuraland magnetic propertiesof Ho2 AlFe16 x Mnx( x= 0 8) compoundshave been in vestigated by means of x ray diffraction and magnetization measurements. Thecompoundshave a hexagonal Th2 Ni17 typestructure. With increasing x,the unit cell volumes have a smallincreaseinitially,followed by a greaterlinearincrease. The Curietemperatureandthe saturation magnetization of these compounds show marvelous drop with increasing x. The valuesofJRTofthecompoundsfor x =2 ,3 , and 4 are given.
基金Project supported by the National Magnetic Confinement Fusion Science Program of China (Grant No. 2010GB104003)the Fundamental Research Funds for the Central Universities (Grant No. 450060481375)
文摘Multireference configuration interaction calculations are carried out on 11 Λ–S low-lying electronic states of indium dimers. The states are investigated with spin–orbit pseudopotentials via the state-interacting method, and characterized by fitted spectroscopic constants based on computed potential energy curves. The vibrational structures of the double-potential well 0^＋g （I） （ ^3 Σ g^- ） state are also analyzed. The experimentally observed absorption spectrum centred at ～ 13000cm-1 is simulated and assigned to X 3 Πu （v＇=0）–3Πg transition according to the present ab initio calculations on transition energies and dipole moment functions.
文摘Using our recently published electron’s charge electromagnetic flux manifold fiber model of the electron, described by analytical method and numerical simulations, we show how the fine structure constant is embedded as a geometrical proportionality constant in three dimensional space of its charge manifold and how this dictates the first QED term one-loop contribution of its anomalous magnetic moment making for the first time a connection of its intrinsic characteristics with physical geometrical dimensions and therefore demonstrating that the physical electron charge cannot be dimensionless. We show that the fine structure constant (FSC) α, and anomalous magnetic moment α<sub>μ</sub> of the electron is related to the sphericity of its charge distribution which is not perfectly spherical and thus has a shape, and therefore its self-confined charge possesses measurable physical dimensions. We also explain why these are not yet able to be measured by past and current experiments and how possible we could succeed.
文摘结合对称性破损(BS)方法,采用不同的密度泛函理论(DFT)对反铁磁性μ-1,3-N3-Ni(II)叠氮配合物[LNi2(N3)](Cl O4)2(L=pyrazolate)的磁特性进行了研究.结果显示,杂化密度泛函理论(HDFT)的计算结果与实验数据非常吻合,能够准确描述配合物的磁特性.磁轨道研究结果表明,配合物表现出较大的单占据轨道能量劈裂(0.93-0.99 e V),显示配合物的单占据轨道去简并化程度较大,且配合物中的2个磁通道(叠氮基、配体pyrazolate)中都分别存在有氮原子之间的p轨道重叠,这些都使得体系表现为反铁磁耦合作用.另外,配合物的磁性与叠氮桥和两金属离子间形成的二面角(τ,Ni-N-N-N-Ni)密切相关,τ从-55.38°逐渐变化到-1.5°的过程中,其反铁磁性逐渐增强,交换耦合常数(Jab)的绝对值逐渐增大,并在-11.95°处达到最大值(Jab=-151.02 cm-1).在此过程中,配合物中叠氮桥及其所连接的2个Ni离子与pyrazolate基配体L-中的2个桥原子N(4)、N(5)形成的七元环共平面性不断增强,即共平面性会诱导增强体系的反铁磁相互作用.
