Rh_nBe(n=1～7)团簇结构和磁性的密度泛函研究

用密度泛函理论中的广义梯度近似方法研究了Rh_nBe(n=1～7)团簇的结构和磁性.结果表明:在Rh_n团簇上附加一个Be原子后,对Rh_n团簇的结构影响不大,与Be原子相配位的Rh原子间的键长发生了不同程度的增大.Rh_nBe与Rh_n团簇的稳定性变化趋势相一致,但Rh_nBe团簇更加稳定.Be原子均失去电子,磁矩相对较小.与Be原子相配位的Rh原子均是电子受体.团簇磁矩主要来自Rh原子的贡献;若Be原子呈正磁矩,则Rh_nBe团簇的总磁矩大于Rh_n团簇的磁矩,反之则小于Rh_n团簇的磁矩.     

RhnBe(n=1-7)团簇结构和磁性的密度泛函研究

用密度泛函理论中的广义梯度近似方法研究了RhnBe(n=1~7)团簇的结构和磁性。结果表明：在Rhn团簇上附加一个Be原子后,对Rhn团簇的结构影响不大,与Be原子相配位的Rh原子间的键长发生了不同程度的增大。RhnBe 与Rhn团簇的稳定性变化趋势相一致,但RhnBe团簇更加稳定。Be原子均失去电子,磁矩相对较小。与Be原子相配位的Rh原子均是电子受体。团簇磁矩主要来自Rh原子的贡献;若Be原子呈正磁矩,则RhnBe团簇的总磁矩大于Rhn团簇的磁矩,反之则小于Rhn团簇的磁矩。     

Periodic structure of acicular magnetic clusters in a magnetic liquid

The behavior of magnetic clusters in a magnetic liquid placed in a circular capillary is considered. When a uniform magnetic field is applied to the system, acicular clusters grow from the sediment, being aligned with the field. The interaction of the clusters as magnetic dipoles with one another and with an external gradient magnetic field is considered theoretically. In a nonuniform symmetric magnetic field with a peak, the cluster distribution is uniform near the peak. Such a distribution is fairly stable when the magnetic field gradient is varied over certain limits. The ordered (periodic) cluster configuration is realized experimentally, and it is shown that its period can be controlled. As the magnetic field gradient exceeds a certain threshold, the clusters are redistributed, forming a multirow hexagonal array.     

Synchrotron radiation studies of mass-selected Fe nanoclusters deposited in situ

A portable UHV-compatible gas aggregation cluster source, capable of depositing clean mass-selected nanoclusters in situ, has been used at synchrotron radiation facilities to study the magnetic behaviour of exposed and Co-coated Fe clusters in the size range 250 to 540 atoms. X-ray magnetic circular dichroism (XMCD) studies of isolated and exposed 250-atom clusters show a 10% enhancement in the spin magnetic moment and a 75% enhancement in the orbital magnetic moment relative to bulk Fe. The spin moment monotonically approaches the bulk value with increasing cluster size but the orbital moment does not measurably decay till the cluster size is above ∼ 400 atoms. The total magnetic moments for the supported particles though higher than the bulk value are less than those measured in free clusters. Coating the deposited particles with Co in situ increases the spin moment by a further 10% producing a total moment per atom close to the free cluster value. At low coverages the deposited clusters are super-paramagnetic at temperatures above 10 K but a magnetic remanence at higher temperature emerges as the cluster density increases and for cluster films with a thickness greater than 50 ?(i.e. 2-3 layers of clusters) the remanence becomes greater than that of an Fe film of the same thickness produced by a conventional deposition source. Thick cluster-assembled film show a strong in-plane anisotropy. Received 14 December 2000     

First-Principles Study of Magnetic Properties of TM_(13) and TM_(13)@Au_(32) Clusters(TM = Mn,Co)

The structural and magnetic properties of TM_(13 )and TM_(13)@Au_(32 )clusters(TM=Mn,Co)are studied by firstprinciples calculations.We find that the Au_(32 )cluster can tune not only the magnetic moment but also the magnetic coupling properties between the TM atoms of the TM cluster.The Au_(32 )cluster can increase the net magnetic moment of Mn_(13 )clusters while reducing that of Co_(13 )clusters.The interaction between Au and Mn atoms induces more Mn atoms to form spin parallel coupling,resulting in an increase of the total magnetic moment of Mn_(13 )clusters,while for the Co_(13 )clusters,the interaction between Au and Co atoms does not change the magnetic coupling states between the Co atoms,but reduces the magnetic moment of the Co atoms,leading to a decrease of the total magnetic moment of this system.Our findings indicate that the encapsulation of Au_(32 )clusters can not only raise the chemical stability of TM clusters,but also can tune their magnetic coupling properties and magnetic moment,which enables such systems to be widely applied in fields of spintronics and medical science.     

Localised spin modes of decorated magnetic clusters on a magnetic surface

A method for the calculation of the energies of spin modes of surface magnetic clusters on a magnetic surface, using broken translation symmetry in three dimensions (3D), is employed to determine the spin mode energies for a variety of planar clusters. The cluster is considered to be supported on a magnetically ordered substrate such that the localised spins of the cluster and the substrate interact via magnetic exchange. No electronic effects are considered. The analytical approach solves for the 3D evanescent crystal spin field in the bulk and the surface domains around the cluster. This spin field arises owing to the breakdown of magnetic translation symmetry caused by the surface cluster. The analytical approach can be applied to any cluster configuration, underlying the general character of the calculation. In particular, we consider here a 4-, 5-, and 9-atoms planar clusters supported on the surface of a ferromagnetic simple cubic lattice, the spin order being in the direction normal to surface boundary. The method is applied to calculate the spin mode energies of these planar clusters consisting of Gd atoms interacting via Anti-ferromagnetic exchange with an Fe(1 0 0) surface. These results are compared with the calculated energies of the spin modes of the free clusters, and also with those for the same planar clusters when the cluster-substrate exchange is considered hypothetically ferromagnetic.     

Viscoelasticity of dynamically self-assembled paramagnetic colloidal clusters

Paramagnetic particles in a liquid above a solid dynamically self-assemble into two-dimensional (2D) viscoelastic clusters in a processing magnetic field if the precession angle exceeds the magic angle. Hexagonal clusters rotate with a frequency proportional to the precession frequency of the magnetic field. The rotation is explained by viscoelastic shear waves excited in the clusters that can be visualized slightly above the magic angle. The cluster rotation and the visualization of viscoelastic modes are independent techniques to probe the rheological properties of the cluster. We find agreement between both techniques when determining the 2D cluster viscosity eta(c) approximately 10(-11) N s/m.     

The Electronic and Magnetic Properties of FCC Iron Clusters in FCC 4D Metals

The electronic and magnetic structures of small FCC iron clusters in FCC Rh, Pd and Ag were calculated using the discrete variational method as a function of cluster size and lattice relaxation. It was found that unrelaxed iron clusters, remain ferromagnetic as the cluster sizes increase, while for relaxed clusters antiferromagnetism develops as the size increases depending on the host metal. For iron in Rh the magnetic structure changes from ferromagnetic to antiferromagnetic for clusters as small as 13 Fe atoms, whereas for Fe in Ag antiferromagnetism is exhibited for clusters of 24 Fe atoms. On the hand, for Fe in Pd the transition from ferromagnetism to antiferromagnetism occurs for clusters as large as 42 Fe atoms. The difference in the magnetic trends of these Fe clusters is related to the electronic properties of the underlying metallic matrix. The local d densities of states, the magnetic moments and hyperfine parameters are calculated in the ferromagnetic and the antiferromagnetic regions. In addition, the average local moment in iron-palladium alloys is calculated and compared to experimental results.     

Formation and characterization of high-density Fe cluster-assembled films with soft magnetic behaviors

High-density, magnetically soft Fe cluster-assembled films were obtained at room temperature by an energetic cluster deposition. Size-monodispersed Fe clusters with the mean cluster size d = 9, 13 and 16 nm were produced using a plasma-gas-condensation technique. Ionized clusters in cluster beam were accelerated electrically and deposited onto the substrate together with neutral clusters from the same cluster source. The morphology, microstructure and magnetic properties of the cluster-assembled films have been studied by an atomic force microscopy, scanning electron microscopy, transmission electron microscopy, and superconducting quantum interference device magnetometer. By increasing the impact energy of the ionized clusters up to 0.6 eV/atom, the Fe cluster-assembled film has a packing fraction of 0.86±0.03, and reveals a soft magnetic behavior. In addition, it is found that oxidization of the cluster-assembled films is remarkably suppressed with the increase in the density of the films.     

Effect of sulphur doping on manganese clusters: an ab initio study

We report a structural, electronic and magnetic analysis of minimal Mn_nS clusters, n = 1–13, from ab initio calculations. Total geometry optimizations were performed by considering compact manganese clusters, doped with a single sulphur atom. The doping was added to the cluster by considering substitution, interstitial and adsorbed positions. To further investigate the influence of the sulphur doping on the magnetic properties of manganese clusters, we performed non collinear magnetic calculations within the local spin density approximation (LSDA) for the exchange-correlation. We find that the electronic properties can be better controlled when the cluster is doped with a sulphur atom, and less size dependent. There are no differences in the magnetic properties of doped and non-doped clusters, except for n=7 and 8, in which the total magnetic moment per atom are smaller in doped clusters.     

密度泛函方法研究NiSin(n=1~13)团簇

基于第一性原理,利用密度泛函理论中的广义梯度近似(GGA)系统研究了NiSin(n=1～13)团簇,在充分考虑自旋多重度的基础上讨论了这些团簇的生长行为,电子性质及其磁性,结果表明:NiSin 1的基态结构是在NiSin的基态结构上带帽一个Si原子而得到;随着团簇尺寸的增大,Ni原子逐渐从吸附在sin团簇的表面位置移动到Sin团簇笼内;掺杂Ni原子提高了硅团簇的稳定性;NiSi10团簇的稳定性在所有团簇中是最高的;电子总是从si向Ni转移,Ni原子所带的电荷数不仅与Ni原子的配位数有关,还与Nisin团簇的基态结构密切相关;n=1～2时,团簇的自旋总磁矩为2 μB,当n≥3时,团簇的磁性消失,这可能与Ni原子内部较强的sp-d杂化以及si原子内部的s-p杂化有关.     

Magnetism of free and supported clusters: a comparative study

The presented work investigates the differences in magnetic properties of free and supported clusters via ab-initio calculations. The electronic structure of the clusters was calculated using a spin polarized relativistic multiple-scattering Green’s function formalism. We focus on Fe clusters of 2–9 atoms, either free or supported by Ni(001), and on Co clusters of 2–7 atoms, either free or supported by Au(111). For the supported clusters, the spin and orbital magnetic moments depend on the cluster size nearly monotonically, while for the free clusters large quasi-oscillations of magnetic moments with the cluster size were observed. Similarly, for supported clusters, the local spin magnetic moments decrease nearly linearly with increasing coordination number, while for free clusters of the same size range the trend is much more complicated. These findings are consistent with the fact that the spectral distribution function contains much sharper features for free clusters than for supported clusters.      

Size-dependent magnetism of deposited small iron clusters studied by x-ray magnetic circular dichroism

The size-dependent magnetic properties of small iron clusters deposited on ultrathin nickel films have been studied with circularly polarized synchrotron radiation. With the use of sum rules, orbital and spin magnetic moments have been extracted from x-ray magnetic circular dichroism spectra. The ratio of orbital to spin magnetic moments varies considerably with cluster size, reflecting the dependence of magnetic properties on cluster size and geometry. These variations can be explained in terms of enhanced orbital moments in small clusters.     

Chiral structures and tunable magnetic moments in 3d transition metal doped Pt₆ clusters

The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt 6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt 7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt 7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt 6 clusters is from 0 μ B to 7 μ B , revealing that the MPt 6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties.     

金属颗粒-半导体膜Cu:CdS的制备及结构研究

利用磁控溅射产生金属Cu团簇，同时蒸发半导体介质CdS，将Cu团簇包埋在CdS介质中，制备出金属颗粒 半导体膜．团簇大小可通过改变溅射气压控制．用TEM研究了嵌埋团簇的结构．分析表明：CdS很好地包埋了Cu团簇，都呈多晶结构；团簇尺寸在5—20nm，Cu晶格发生了膨胀，膨胀量在7%左右 关键词：     

On aggregate structures in a rod-like haematite particle suspension by means of Brownian dynamics simulations

We have investigated aggregation phenomena in a suspension composed of rod-like haematite particles by means of Brownian dynamics simulations. The magnetic moment of the haematite particles lies normal to the particle axis direction and therefore the present Brownian dynamics method takes into account the spin rotational Brownian motion about the particle axis. We have investigated the influence of the magnetic particle–field and particle–particle interactions, the shear rate and the volumetric fraction of particles on the particle aggregation phenomena. Snapshots of aggregate structures are used for a qualitative discussion and the cluster size distribution, radial distribution function and the orientational correlation functions of the direction of particle axis and magnetic moment are the focus for a quantitative discussion. The significant formation of raft-like clusters is found to occur at a magnetic particle–particle interaction strength much larger than that required for a magnetic spherical particle suspension. This is because the rotational Brownian motion has a significant influence on the formation of clusters in a suspension of rod-like particles with a large aspect ratio. An applied magnetic field enhances the formation of raft-like clusters. A shear flow does not have a significant influence on the internal structure of the clusters, but influences the cluster size distribution of the raft-like clusters.     

Monte Carlo simulation of dual magnetic phase behavior in bulk metallic glasses

Taking magnetic clusters as magnetic units, the Monte Carlo simulation method was employed to investigate the behavior of dual magnetic phase in bulk metallic glasses (BMGs). The hysteresis loops of a BMG system containing two kinds of magnetic clusters at different temperatures were simulated. The results showed that at high temperatures, only one kind of magnetic cluster is active, however, at low temperatures, both clusters responded to the applied field, which was evidenced by a step observed in the hysteresis loop of a BMG system. The simulated magnetic behavior of the two-cluster BMG system is consistent with the experimental findings of a Nd-based bulk metallic glass with dual magnetic phases.     

Effect of cluster-type on the ferromagnetism of a GaMnN quantum well

The investigation of magnetic properties of a p-type GaMnN quantum well is presented under the theory based on the hole-mediated ferromagnetism. This study is applicable to the diluted magnetic semiconductor quantum well having both randomly distributed Mn ions and quasi-two-dimensional Mn_xN_y clusters. In addition to the spin-exchange interaction between a free carrier and a randomly distributed Mn ion, the interaction between a carrier and a cluster is considered. This interaction occurs due to the penetration of carrier wavefunction into the cluster. The critical temperature of the second order phase transition between ferromagnetic and paramagnetic phases is obtained from the free energy under the assumption that holes occupy the lowest sub-band only. The magnetic phase of this system is always ferromagnetic and the Curie temperature is above room temperature regardless of the types of magnetic phase of the clusters. The Curie temperature of the GaMnN quantum well having clusters depends on the composition rate of clusters.     

Electronic and magnetic properties of free and supported transition metal clusters

The spin-polarized relativistic version of the multiple scattering or the Korringa–Kohn–Rostoker method for electronic structure calculations has been used to study the electronic and magnetic properties of free and supported transition metal clusters. Corresponding results are presented for the spin- and spin–orbit-induced orbital magnetic moments in free Fe and FePt clusters. For both systems a pronounced enhancement is found for the spin as well as for the orbital moments compared with the corresponding bulk value which diminishes in an oscillatory fashion with increasing cluster size. Corresponding investigations on small Co clusters deposited on a Pt (111) surface also revealed a strong dependence of the magnetic properties on the cluster size and shape. A comparison of our theoretical results with available experimental data led to rather satisfying agreement.     

Particle size effect on magnetotransport properties of nanocrystalline Nd<Subscript>0.7</Subscript>Sr<Subscript>0.3</Subscript>MnO<Subscript>3</Subscript>

Nanocrystalline samples with an average particle size of 40 and 52 nm have been synthesized by citrate-complex auto-ignition method. Magnetic properties of the samples show para- to ferromagnetic transition at around 135 K. The electron magnetic resonance (EMR) study on these samples indicates the presence of coexistence of two magnetic phases below 290 K. Electrical resistivity follows variable range hopping (VRH) mechanism in the paramagnetic regime. The magnetoresistance (MR) data has been analysed by spin dependent hopping between the localized spin clusters together with the phase-separation phenomenon. These clusters are assumed to be formed by distribution of canted spins and defects all over the nanoparticle. In addition, the hopping barrier depends on the magnetic moment orientation of the clusters. The magnetic moments of the clusters are narrowly oriented in ferro- and are randomly oriented in paramagnetic phase. The ferromagnetic phase contributes to the total MR at low applied magnetic fields whereas the paramagnetic phase contributes at relatively high fields in both the samples. The average cluster size in ferromagnetic phase is bigger than that in paramagnetic phase. It is also observed that the cluster size, in ferromagnetic phase, in 52 nm sample is bigger than that in the 40 nm sample. However, the average cluster size in paramagnetic phase is almost same in both the samples.