Mn(SiO2)3(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质及磁性

基于密度泛函理论中的广义梯度近似系统研究M_n(SiO₂)₃(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质和磁学性质.结果表明:Fe,Co原子相对于Ni原子更易于在(SiO₂)₃团簇上聚集;通过分析团簇的分裂途径及其产物,发现稳定性较好的氧化硅是一种很好的用于负载过渡金属"岛膜"的载体材料;M_n(SiO₂)₃团簇的能隙恰好位于近红外光谱范围内.通过磁性分析发现,该复合团簇的磁矩主要局域在过渡金属原子周围,而且,Fe₂(SiO₂)₃和Co₃(SiO₂)₃具有相对较大的磁矩,这主要源于过渡金属原子的d轨道间相互耦合.能隙和磁性两方面性质进一步肯定了二氧化硅磁性复合材料在医学界被用作光动力靶向治疗的可观前景.     

Electronic cluster state entanglement concentration based on charge detection

We propose an efficient entanglement concentration protocol （ECP） based on electron-spin cluster states assisted with single electrons. In the ECP, we adopt the electron polarization beam splitter （PBS） and the charge detector to construct the quantum nondemolition measurement. According to the result of the measurement of the charge detection, we can ultimately obtain the maximally entangled cluster states. Moreover, the discarded items can be reused in the next round to reach a high success probability. This ECP may be useful in current solid quantum computation.     

Deterministic Joint Remote Preparation of an Arbitrary Two-Qubit State Using the Cluster State

Recently, deterministic joint remote state preparation (JRSP) schemes have been proposed to achieve 100% success probability. In this paper, we propose a new version of deterministic JRSP scheme of an arbitrary two-qubit state by using the six-qubit cluster state as shared quantum resource. Compared with previous schemes, our scheme has high efficiency since less quantum resource is required, some additional unitary operations and measurements are unnecessary. We point out that the existing two types of deterministic JRSP schemes based on GHZ states and EPR pairs are equivalent.     

Intermediate Energy Pion-20Ne Elastic Scattering in the α+16O Model of 20Ne

We present an analysis of π-²⁰Ne elastic scattering at intermediate energy basing on the α+¹⁶O model of the ²⁰Ne nucleus and in the framework of Glauber multiple scattering theory. Satisfactory agreement with the general features of the experimental data of pion elastic scattering on the neighboring 4N-type nuclei is obtained without any free parameters. Compared with the experimental angular distributions of pion elastic scattering on ¹²C, ¹⁶O, ²⁴Mg, and ²⁸Si nuclei, the diffractive patterns and the positions of the dips and peaks in the angular distributions of π-²⁰Ne elastic scattering are reasonably predicted by the calculations.     

Efficient three-step entanglement concentration for an arbitrary four-photon cluster state

We propose an entanglement concentration protocol to concentrate an arbitrary partially-entangled four-photon cluster state.As a pioneering three-step entanglement concentration scheme,our protocol only needs a single-photon resource to assist the concentration in each step,which makes this protocol more economical.With the help of the linear optical elements and weak cross-Kerr nonlinearity,one can obtain a maximally-entangled cluster state via local operations and classical communication.Moreover,the protocol can be iterated to obtain a higher success probability and is feasible under current experimental conditions.     

电喷雾萃取电离质谱法用于掺假白酒的快速分析

采用自行研制的电喷雾萃取电离源(EESI)与LTQ-XL质谱仪耦合,并结合主成分分析(PCA)和聚类分析(CA),建立了一种能在无需样品预处理的条件下直接、快速、准确鉴别茅台等八种掺假白酒(混掺水和工业酒精,且通过酒精计调控掺假酒的酒精度与真酒保持一致)的新方法. 同时,利用串联质谱能够对目标组分进行准确鉴定. 研究结果表明,EESI-LTQ-MS检测单个样品的时间小于1 min,且重现性好,PCA区分正确率高达96.5%. 通过设置未知样分析进一步验证了该方法的可行性. 此外,还结合单光子电离飞行时间质谱法(SPI-TOF-MS)对检测谱图进行对比分析. 阐述了EESI和SPI两种电离技术在挥发性有机物分析上具有各自的优势,且两种检测手段具有互补的特点. 为市场上酒类饮品真假的快速鉴别及品质鉴定建立了一个综合的分析方法,对于快速筛选伪劣酒类产品具有非常重要的应用价值.     

Microhydration of Alanine in Gas Phase Studied by Quantum Chemical Method and ABEEMσπ/MM Fluctuating Charge Model

A fluctuating charge interaction potential function for alanine-water was constructed in the spirit of newly developed ABEEMσπ/MM(atom-bond electronegativity equalization method at the σπ level fused into molecular mechanics). The properties of gaseous neutral alanine-(H₂O)_n(n=1-7) clusters were systematically investigated by quantum mechanics(QM) and the constructed ABEEMσπ/MM potential, such as conformations, hydrogen bonds (H-bonds), interaction energies, charge distributions, and so on. The results of ABEEMσπ/MM model are in fair agreement with those of QM and available experimental data. For isolated alanine, compared with those of experimental structure, the average absolute deviations(AAD) of bond length and bond angle are 0.002 nm and 1.4°, respectively. For alanine-water clusters, the AAD of interaction energies and H-bond lengths are only 3.77 kJ/mol and 0.012 nm, respectively, compared to the results of MP2/aug-cc-pVDZ//MP2/6-311+G^** method. The ABEEMσπ charges fluctuate with the changing conformation of the system, and can accurately and reasonably reflect the interpolarization between water and alanine. The presented alanine-water potential function may provide a basis for further simulations on related aqueous solutions of biomolecules.     

Improvement on Electrical Properties and Magnetoresistance Induced by Pd or Ag Addition in La0.67(Ca0.65Ba0.35)0.33MnO3 Manganites

Electrical properties and magnetoresistance have been studied in two series of xAg-La_0.67(Ca_0.65Ba_0.35)_0.33MnO₃ and xPd-La_0.67(Ca_0.65Ba_0.35)_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.     

IPv6网络协议中分段机制安全问题的研究

以开源Snort 平台为基础,探讨IPv6网络的分组分段机制,对利用IPv6分组分段来攻击网络的行为进行了研究。针对其中IPv6过小分组分段、重叠分段等问题提出了相应的应对措施,设计并实现了针对分段漏洞进行检测的入侵检测机制。通过实验表明,所设计的入侵检测机制能够检测相关异常的IPv6分段分组,对Snort支持IPv6功能进行了改进和优化。     

Structural, electronic and vibrational properties of indium oxide clusters

Geometric, electronic and vibrational properties of the most stable and energetically favourable configurations of indium oxide clusters In_mO_n (1≤m, n≤4) are investigated using density functional theory. The lowest energy geometries prefer the planar arrangement of the constituent atoms with a trend to maximize the number of ionic In-O bonds. Due to the charge transfer from In to O atoms, the electrostatic repulsion occurs between the atoms with the same kind of charge. The minimization of electrostatic repulsion and the maximization of In-O bond number compete between each other and determine the location of the isometric total energy. The most stable linear In-O-In-O structure of In₂O₂ cluster is attributed to the reduced electrostatic repulsive energy at the expense of In-O bond number, while the lowest energy rhombus-like structure of In₂O₃ cluster reflects the maximized number of In-O bonds. Furthermore, the vibrational frequencies of the lowest energy clusters are calculated and compared with the available experimental results. The energy gap and the charge density distribution for clusters with varying oxygen/indium ratio are also discussed.