Topology and Photoluminescence Property of a Neodymium-carboxylate Coordination Polymer Based on a Tripodal Flexible Ligand

A new metal-organic coordination polymer {[Nd（tci）（H2O）2]·2H2O}n（1） has been synthesized based on the flexible tricarboxylate ligand tris（2-carboxyethyl）isocyanuric acid（H3tci） and structurally characterized by single-crystal X-ray diffraction analyses, elemental analysis, infrared spectra（IR）, powder X-ray diffraction（PXRD） and thermogravimetric analysis（TGA）. Complex 1 crystallizes in triclinic, space group P1 with a = 9.1648（11）, b = 9.3326（12）, c = 12.440（2） , C（12）H（20）N3O（13） Nd, Mr = 558.55, V = 886.9（2） 3, Z = 2, Dc = 2.092 g·cm-3, μ = 3.006 mm-1, F（000） = 554, 2.56〈θ〈25.00°, λ（Mo Kα） = 0.71073 , T = 293（2） K, the final R = 0.0662 and w R = 0.2071. X-ray diffraction analysis reveals that complex 1 is a two-dimensional layer, which is further assembled into a three-dimensional supramolecular architecture through hydrogen bonding interactions. The structure of complex 1 can be simplified as a rare 2-periodic uninodal {48·62} topology and a non-interpenetrating kgd topology. Furthermore, the thermal stability and photoluminescence property of 1 were investigated.

Enhanced Property of Thin Cuprous Oxide Film Prepared through Green Synthetic Route

Thin cuprous oxide films have been prepared by chemical vapor deposition(pulsed spray evaporation-chemical vapor deposition)method without post-treatment.The synthesis of cuprous oxide was produced by applying a water strategy effect.Then,the effect of water on the morphology,topology,structure,optical properties and surface composition of the obtained films has been comprehensively investigated.The results reveal that a pure phase of Cu2O was obtained.The introduction of a small quantity of water in the liquid feedstock lowers the band gap energy from 2.16 eV to 2.04 eV.This finding was mainly related to the decrease of crystallite size due to the effect of water.The topology analyses,by using atomic force microscope,also revealed that surface roughness decreases with water addition,namely more uniform covered surface.Moreover,theoretical calculations based on density functional theory method were performed to understand the adsorption and reaction behaviors of water and ethanol on the Cu2O thin film surface.Formation mechanism of the Cu2O thin film was also suggested and discussed.

Graph theoretical analysis of limestone fracture network damage patterns based on uniaxial compression test

The topological attributes of fracture networks in limestone,subject to intense hydrodynamics and intricate geological discontinuities,substantially influence the mechanical and hydraulic characteristics of the rock mass.The dynamical evolution of fracture networks under stress is crucial for unveiling the interaction patterns among fractures.However,existing models are undirected graphs focused on stationary topology,which need optimization to depict fractures'dynamic development and rupture process.To compensate for the time and destruction terms,we propose the damage network model,which defines the physical interpretation of fractures through the ternary motif.We focus primarily on the evolution of node types,topological attributes,and motifs of the fracture network in limestone under uniaxial stress.Observations expose the varying behavior of the nodes'self-dynamics and neighbors'adjacent dynamics in the fracture network.This approach elucidates the impact of micro-crack behaviors on large brittle shear fractures from a topological perspective and further subdivides the progressive failure stage into four distinct phases(isolated crack growth phase,crack splay phase,damage coalescence phase,and mechanical failure phase)based on the significance profile of the motif.Regression analysis reveals a positive linear and negative power correlation between fracture network density and branch number to the rock damage resistance,respectively.The damage network model introduces a novel methodology for depicting the interaction of two-dimensional(2D)projected fractures,considering the dynamic spatiotemporal development characteristics and fracture geometric variation.It helps dynamically characterize properties such as connectivity,permeability,and damage factors while comprehensively assessing damage in rock mass fracture networks.

Angular and planar transport properties of antiferromagnetic V_(5)S_(8)

Systemically angular and planar transport investigations are performed in layered antiferromagnetic(AF)V_(5)S_(8).In this AF system,obvious anomalous Hall effect(AHE)is observed with a large Hall angle of 0.1 compared to that in ferromagnetic(FM)system.It can persist to the temperatures above AF transition and exhibit strong angular field dependence.The phase diagram reveals various magnetic states by rotating the applied field.By analyzing the anisotropic transport behavior,magnon contributions are revealed and exhibit obvious angular dependence with a spin-flop vanishing line.The observed prominent planar Hall effect and anisotropic magnetoresisitivity exhibit two-fold systematical angular dependent oscillations.These behaviors are attributed to the scattering from spin–orbital coupling instead of nontrivial topological origin.Our results reveal anisotropic interactions of magnetism and electron in V5S8,suggesting potential opportunities for the AF spintronic sensor and devices.

First-Principles Calculation of the Topological Nodal-Line Semimetal FeGe_(2)

The electronic and topological properties of FeGe2 with a tetragonal crystal structure were investigated via first-principles calculations.The results demonstrate that FeGe2 in this structure exhibits anti-ferromagnetism,with two bands crossing the Fermi level nesting each other at high-symmetry points in the Brillouin zone,forming a nodal ring where the nodes intersect in momentum space.Additionally,it possesses nontrivial topological surface states.Upon inclusion of SOC(spin-orbit coupling),there are no significant changes observed in the band structure,nodal features,or surface states,indicating the persistence of its topological nodal-line characteristics.

A Dinuclear Cd(Ⅱ)Cluster-based Coordination Polymer:Synthesis,Structure and Luminescence Property

One two-dimensional coordination polymer with a formula of {[Cd（L）（imidazole）（H2O）]（H2O）}n（1） was obtained by the synthetic reactions in aqueous solution using a newly synthesized H2L（H2L = methyl-3-hydroxy-5-carboxy-2-thiophenecarboxylate） ligand.Compound1 crystallizes in monoclinic system,space group C2/c with a = 18.3176（11）,b = 8.5366（9）,c =8.4152（5）A,β = 101.789（6）°,V = 2797.1（3）A^3,Dc = 1.979 g/cm^3,C（10）H（12）N2O7SCd,Mr = 416.68 F（000） = 1648,μ = 1.745 mm^-1,F（000） = 1648,the final R = 0.0323 and wR = 0.0604 for 2604 observed reflections with I 〉 2s（I）.Structure analyses reveal that the compound is constructed by dinuclear Cd（Ⅱ） clusters bridged by two hydroxyl oxygens of L^2-anions,which features a two-dimensional network with 4-connected sql topology.Furthermore,the compound exhibits high thermal stability and intense fluorescent emission,and could be explored for potentia luminescent materials.

Room temperature quantum anomalous Hall insulator in honeycomb lattice, RuCS_(3), with large magnetic anisotropy energy

The quantum anomalous Hall(QAH) effect has attracted enormous attention since it can induce topologically protected conducting edge states in an intrinsic insulating material. For practical quantum applications, the main obstacle is the non-existent room temperature QAH systems, especially with both large topological band gap and robust ferromagnetic order. Here, according to first-principles calculations, we predict the realization of the room temperature QAH effect in a two-dimensional(2D) honeycomb lattice, RuCS_(3) with a non-zero Chern number of C = 1. Especially, the nontrivial topology band gap reaches up to 336 me V for RuCS_(3). Moreover, we find that RuCS_(3) has a large magnetic anisotropy energy(2.065 me V) and high Curie temperature(696 K). We further find that the non-trivial topological properties are robust against the biaxial strain. The robust topological and magnetic properties make RuCS_(3) have great applications in room temperature spintronics and nanoelectronics.

Inverse Halogen Bonds Interactions Involving Br Atom in the Electronic Deficiency Systems of CH3＋… Br-Y （Y--H, CCH, CN, NC）

Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3＋...Br-Y （Y=H, CCH, CN, NC） have been investigated by B3LYP/6- 311＋＋G（d, p） and MP2/6-311＋＋G（d, p） methods. The calculated interaction energies with basis set super-position error correction of the four IXBs complexes are 218.87, 219.48, 159.18, and 143.05kJ/mol （MP2/6-311＋＋G（d, p））, respectively. The relative stabilities of the four complexes increased in the order： CH3＋ … BrCN〈CH3＋…- BrNC〈CH3＋… BrH≈CH3＋ …BrCCH. Natural bond orbital theory analysis and the chemical shifts calculation of the related atoms revealed that the charges flow from Br-Y to CH3e. Here, the Br of Br-Y acts as both a halogen bond donor and an electron donor. Therefore, compared with conventional halogen bonds, the IXBs complexes formed between Br-Y and CH3＋. Atoms-in-molecules theory has been used to investigate the topological properties of the critical points of the four IXBs structures which have more covalent content.

Small-worldness of brain networks after brachial plexus injury: a resting-state functional magnetic resonance imaging study

Research on brain function after brachial plexus injury focuses on local cortical functional reorganization,and few studies have focused on brain networks after brachial plexus injury.Changes in brain networks may help understanding of brain plasticity at the global level.We hypothesized that topology of the global cerebral resting-state functional network changes after unilateral brachial plexus injury.Thus,in this cross-sectional study,we recruited eight male patients with unilateral brachial plexus injury（right handedness,mean age of 27.9±5.4years old）and eight male healthy controls（right handedness,mean age of 28.6±3.2）.After acquiring and preprocessing resting-state magnetic resonance imaging data,the cerebrum was divided into 90 regions and Pearson’s correlation coefficient calculated between regions.These correlation matrices were then converted into a binary matrix with affixed sparsity values of 0.1–0.46.Under sparsity conditions,both groups satisfied this small-world property.The clustering coefficient was markedly lower,while average shortest path remarkably higher in patients compared with healthy controls.These findings confirm that cerebral functional networks in patients still show smallworld characteristics,which are highly effective in information transmission in the brain,as well as normal controls.Alternatively,varied small-worldness suggests that capacity of information transmission and integration in different brain regions in brachial plexus injury patients is damaged.

LI-ideal Spaces of Lattice Implication Algebra

In this paper, a topological space based on LI-ideals of a lattice implication algebra is constructed, and its topological properties, such as separability, compactness and connectedness are discussed.

Silicene spintronics——A concise review

Spintronics involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. The fascinating spin-resolved properties of graphene motivate numerous researchers to study spintronics in graphene and other two-dimensional(2D) materials. Silicene, the silicon analog of graphene, is considered to be a promising material for spintronics. Here, we present a review of theoretical advances with regard to spin-dependent properties, including the electric field- and exchange field-tunable topological properties of silicene and the corresponding spintronic device simulations.

Manufacturing enterprise collaboration network:An empirical research and evolutionary model

With the increasingly fierce market competition,manufacturing enterprises have to continuously improve their competitiveness through their collaboration and labor division with each other,i.e.forming manufacturing enterprise collaborative network(MECN)through their collaboration and labor division is an effective guarantee for obtaining competitive advantages.To explore the topology and evolutionary process of MECN,in this paper we investigate an empirical MECN from the viewpoint of complex network theory,and construct an evolutionary model to reproduce the topological properties found in the empirical network.Firstly,large-size empirical data related to the automotive industry are collected to construct an MECN.Topological analysis indicates that the MECN is not a scale-free network,but a small-world network with disassortativity.Small-world property indicates that the enterprises can respond quickly to the market,but disassortativity shows the risk spreading is fast and the coordinated operation is difficult.Then,an evolutionary model based on fitness preferential attachment and entropy-TOPSIS is proposed to capture the features of MECN.Besides,the evolutionary model is compared with a degree-based model in which only node degree is taken into consideration.The simulation results show the proposed evolutionary model can reproduce a number of critical topological properties of empirical MECN,while the degree-based model does not,which validates the effectiveness of the proposed evolutionary model.

Theoretical Studies on the Hydrogen Bonds of Different Position Action Mechanisms of Thymine with Uracil

In this research, the hydrogen bonds Y···H-X （X = C, N; Y = N, O） of thymine and uracil have been theoretically studied. The results show that hydrogen bond leads to bond length elongation and stretches the frequency red-shift of N-H···Y. Meanwhile, the C-H···O bonds shorten and stretch the frequency blue-shift. They all belong to traditional hydrogen bonds. The intermolecular charge transfer caused by the intermolecular hyperconjugation s＊（N–H） → n（Y） and intramolecular charge redistribution by intramolecular hyperconjugation σ（C-H） →σ＊（C-N） play important roles in the formation of hydrogen bonds. According to thejudgment standards proposed by Bader and Popelier, these hydrogen bonds have typical electron density topological properties. Electrostatic surface potential （ESP） is a useful physicochemical property of a molecule that provides insights into inter- and intramolecular associations, as well as the prediction of likely sites of electrophilic and nucleophilic metabolic attack.

SOME TOPOLOGICAL PROPERTIES OF BENZENOID S_n，T_n－ISOMERS WITH n－RADICAL CONNECTION

We consider a series of benzenoid isomers obtained by attaching fragments to an mradical. Some of their topological properties, such as the number of Kekule patterns and the maximum number of aromatic π-sextets are established.

DEAON： dynamically-evolving active overlay networks for scalable information retrieval

In this paper, we propose the dynamically-evolving active overlay network （DEAON）, which is an efficient, scalable yet simple protocol to facilitate applications of decentralized information retrieval in P2P networks. DEAON consists of three novel components ： a Desirable Topology Construction and Adaptation algorithm to guide the evolution of the overlay topology towards a small-world-like graph; a Semantic-based Neighbor Selection scheme to conduct an online neighbor ranking; a Topology-aware Intelligent Search mechanism to forward incoming queries to deliberately selected neighbors. We deploy and compare DEAON with other several existing distributed search techniques over static and dynamic environments. The results indicate that DEAON outperforms its competitors by achieving higher recall rate while using much less network resources, in both of the above environments.

Topological Properties in Strained Monolayer Antimony Iodide

Two-dimensional(2D)topological insulators present a special phase of matter manifesting unique electronic properties.Till now,many monolayer binary compounds of Sb element,mainly with a honeycomb lattice,have been reported as 2D topological insulators.However,research of the topological insulating properties of the monolayer Sb compounds with square lattice is still lacking.Here,by means of the first-principles calculations,a monolayer SbI with square lattice is proposed to exhibit the tunable topological properties by applying strain.At different levels of the strain,the monolayer SbI shows two different structural phases:buckled square structure and buckled rectangular structure,exhibiting attracting topological properties.We find that in the buckled rectangular phase,when the strain is greater than 3.78%,the system experiences a topological phase transition from a nontrivial topological insulator to a trivial insulator,and the structure at the transition point actually is a Dirac semimetal possessing two type-ⅠDirac points.In addition,the system can achieve the maximum global energy gap of 72.5 meV in the topological insulator phase,implying its promising application at room temperature.This study extends the scope of 2D topological physics and provides a platform for exploring the low-dissipation quantum electronics devices.

Influence of Device Geometry on Transport Properties of Topological Insulator Microflakes

In the transport studies of topological insulators, microflakes exfoliated from bulk single crystals are often used because of the convenience in sample preparation and the accessibility to high carrier mobilities. Here, based on finite element analysis, we show that for the non-Hall-bar shaped topological insulator samples, the measured four-point resistances can be substantially modified by the sample geometry, bulk and surface resistivities,and magnetic field. Geometry correction factors must be introduced for accurately converting the four-point resistances to the longitudinal resistivity and Hall resistivity. The magnetic field dependence of inhomogeneous current density distribution can lead to pronounced positive magnetoresistance and nonlinear Hall effect that would not exist in the samples of ideal Hall bar geometry.

Zeeman-Like Topologies in Special and General Theory of Relativity

This is a short review article in which we discuss and summarize the works of various researchers over past four decades on Zeeman topology and Zeeman-like topologies, which occur in special and general theory of relativity. We also discuss various properties and inter-relationship of these topologies.

Theoretical studies of two-dimensional structure design and topological electronic properties of organic Dirac materials

Owing to the significant development in graphene,an increasing number of studies have been conducted to identify novel two-dimensional(2D)organic materials with Dirac cones and topological properties.Although a series of toy models based on specific lattice patterns has been proposed and demonstrated to possess a Dirac cone,realistic materials corresponding to the lattice models must be identified to achieve excellent properties for practical applications.To understand factors contributing to the rarity of 2D organic Dirac materials and provide guidance for identifying novel organic Dirac systems,we review recent theoretical studies pertaining to various 2D Dirac models and their corresponding organic Dirac materials,including the Haldane,Kagome,Libe,linecentered honeycomb,and Cairo pentagonal models.Subsequently,the corresponding structural and topological electronic properties are summarized.Additionally,we investigate the relationship between the existence of Dirac cones and their structural features,as well as the manner by which Dirac points emerge and propagate in these systems.

Correlation mechanism of friction behavior and topological properties of the contact network during powder compaction

The effect of friction behavior on the compacted density is significant, but the relationship between the topological properties of the contact network and friction behavior during powder compaction remains unclear. Based on the discrete element method (DEM), a DEM model for die compaction was established, and the Hertz contact model was modified into an elastoplastic contact model that was more suitable for metal-powder compaction. The evolution of the topological properties of the contact network and its mechanism during powder compaction was explored using the elastoplastic contact model. The results demonstrate that the friction behavior between the particles is closely related to the topological properties of the contact network. Side wall friction results in smaller clustering coefficient (CC) and excess contact (EC) in the lower region near the side wall. Corresponding to this phenomenon, the upper region near the side wall has more high-stress particles when the major principal stress threshold was considered, and the CC and EC are significantly higher than those in the other regions. This study provides a theoretical basis for improving powder compaction behavior.