Formation Mechanism and Binding Energy for Body-Centered Cubic Structure of He^＋9 Cluster

The formation mechanism for the body-centered cubic structure of cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy . The binding energy of with respect to was calculated to be 0.8857 a.u. This means that the cluster ofmay be formed in the body-centered cubic structure of .

Metastable Face-Centered Cubic Structure and Structural Transition of Sn on 2H-NbSe2(0001)

Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）structure of Sn surface is obtained.Superconductivity is also detected on the fcc-Sn（111）surface,and the size of superconducting gap on the Sn surface is nearly the same as that on the superconducting substrate.Furthermore,phase transition occurs from fcc-Sn（111）toβ-Sn（001）by keeping the sample at room temperature for a certain time.Due to the strain relaxation on theβ-Sn islands,both the in-plane unit cell and out-of-plane structures distort,and the height of surface atoms varies periodically to form a universal ripple structure.

Interstitially carbon-alloyed refractory high-entropy alloys with a body-centered cubic structure

The introduction of carbon interstitials into high-entropy alloys(HEAs)provides an effective way to improve their properties.However,all such HEA systems explored so far are limited to those with the face-centered-cubic(fcc)structure.Here we report the structural,mechanical and physical properties of the refractory(Nb_(0.375)Ta_(0.25)Mo_(0.125)W_(0.125)Re_(0.125))_(100−x)C_(x) HEAs over a wide x range of 0≤x≤20.It is found that,whereas the starting HEA(x=0)is composed of a major body-centered-cubic(bcc)phase with significant impurities,the bcc phase fraction increases with the C concentration and achieves almost 100%at x=20.Moreover,the increase of C content x results in an expansion of the bcc lattice,an enhancement of the microhardness,an increase in residual resistivity and a small variation of density of states at the Fermi level.All these features are consistent with the expectation that carbon atoms occupy the interstitial site.For x≥11.1,the X-ray photoelectron spectroscopy indicates the bond formation between the carbon and metal atoms,suggesting that some carbon atoms may also reside in the lattice site.In addition,a semiquantitative analysis shows that the enhanced mixing entropy caused by carbon addition plays a key role in stabilizing the(nearly)single solid-solution phase.Our study not only provides the first series of carbon interstitial HEAs with a bcc structure,but also helps to better understand the alloying behavior of carbon in refractory HEAs.

Low temperature synthesis of ITO nanoparticles with cubic structure by calcining a mixture of indium tin hydroxide and sodium chloride

The indium tin oxide （ITO） nanoparticles with cubic structure were synthesized by heating a mixture of indium tin hydroxide and sodium chloride at low temper- ature of 300 ℃ for 2 h and washing with water. The effects of sodium chloride addition on the ITO phase and mor- phology were investigated using differential scanning cal- orimetry （DSC）, thermogravimetric analysis （TGA）, X-ray diffraction （XRD）, and transmission electron microscopy （TEM）. It is found that sodium chloride addition helps the formation of cubic structure of ITO nanoparticles. The particle size of the resulted ITO powder is about 3 nm.

Analytical solutions for equivalent elastic compliance of cubic lattice structures subjected to hypergravity conditions

In order to comprehensively understand the mechanical behavior of biological entities and aerospace applications subjected to hypergravity environments,we delve into the impact of hypergravity on the equivalent compliance of cubic lattice structures.Capitalizing on the periodic spatial distribution,we employ a unit cell methodology to deduce the homogenized stress-strain relationship for the lattice structures,subsequently obtaining the associated equivalent compliance.The equivalent compliance can be conveniently reduced to instances without hypergravity influence.Furthermore,numerical simulations are executed to validate the derivations and to illustrate that hypergravity indeed affects the mechanical properties of lattice structures.We introduce a non-dimensional hypergravity factor,which quantifies the impact of hypergravity magnitude relative to the Young’s modulus of the base material.Our findings reveal that the hypergravity factor influences perpendicular compliance quadratically and parallel compliance linearly.Simultaneously,the perpendicular shear compliance remains unaffected,whereas the parallel shear compliance experiences an inverse effect.Additionally,the lattice structure transforms into a gradient material oriented in the hypergravity direction,consequently generating a scale effect.

Synthesis of Ordered Cubic Periodic Mesoporous Silica with High Hydrothermal Stability

1 Introduction Since its first discovery in 1992, ordered mesoporous silica material with large pore size, high surface area, and high pore volume has attracted great attention for the potentially wide application in catalysis, adsorption, separation, and ion exchange, etc. However, the poor hydrothermal stability of mesoporous silica has limited its wide application in industry. Therefore, in the last 10 years, many studies have been dedicated to improving the hydrothermal stability of mesoporous silica. Xiao et al.

Electrochemical performances of Mg_(45)M_5Co_(50)(M=Pd, Zr) ternary hydrogen storage electrodes

In order to improve the discharge capacity and cyclic life of Mg-Co-based alloy, ternary Mg45M5Co50 （M=Pd, Zr） alloys were synthesized via mechanical alloying. TEM analysis demonstrates that these alloys all possess body-centered cubic （BCC） phase in nano-crystalline. Electrochemical experiments show that Mg45Zr5Co50 electrode exhibits the highest capacity （425 mA·h/g） among the Mg45M5Co50 （M=Mg, Pd, Zr） alloys. And Mg45Pd5Co50 electrode lifts not only the initial discharge capacity （379 mA·h/g）, but also the discharge kinetics, e.g., exchange current density and hydrogen diffusion ability from that of Mg50Co50. It could be concluded that the electrochemical performances were enhanced by substituting Zr and Pd for Mg in Mg-Co-based alloy.

High-quality and deeply excavated PtPdNi nanocubes as efficient catalysts toward oxygen reduction reaction

The oxygen reduction reaction(ORR)on the cathode of a polymer electrolyte fuel cell requires the use of a catalyst based on Pt,one of the most expensive metals on the earth.A number of strategies,including optimization of a different metal into the core,have been investigated to enhance the activity of a Pt-based catalyst and thus reduce the loading of Pt.By dedicating to compounding high catalytic activity Pt_(2.7)Pd_(0.3)Ni concave cubic with high index crystal face,the paper shows that concave structures can offer more active site and high level of catalytic activity and if mixed with other metal,decrease the proportion of Pt and improve its mass activity.The paper also makes an exploration into the theory and conditions behind the formation of Pt_(2.7)Pd_(0.3)Ni concave cubic structure,and investigates the difference it demonstrates by modifying the reactive conditions.The results of the oxygen reduction performance of the electrochemical test are as follows:the concave cube-shaped Pt-Pd-Ni catalyst has a mass activity of 1.28 A mg_(Pt)^(–1) at 0.9 V,its highest mass activity is 8.20 times that of commercial Pt/C,and its specific activity is 8.68 times of that commercial Pt/C.And the Pt-Pd-Ni ternary nanocage has excellent structural invariance.After the stability test,there is no obvious structural change and performance degradation in the nanostructure.

Transient Non-Thermal Mobility of CO for CO-NO Catalytic Reaction on Square Lattice： Monte Carlo Simulation

We study a model based on precursor mechanism for CO-NO catalytic reaction on square lattice with Monte Carlo simulation. The precursor mechanism clearly demonstrates its impact on the phase diagram. The steady reactive state （SRS） gets established. The width of reactive region increases by increasing the range of precursor mobility. When the precursor mobility is increased to third-nearest neighbourhood, the second-order transition disappears.

Conductivity of CeO_2 Modified SrTiO_3 Ceramics

The CeO2 modified SrTiO3 ceramics were prepared by conventional ceramic process. The SrTiO3 matrix and CeO2 additive were combined in following system:SrTiO3 +x(CeO2·TiO2), where x is the weight percent , of which x (wt%)=2,5, 10, 15, 20,25, and 30. The samples were sintered at 1400℃ for an hour in air. The Ce element in SrTiO3 ceramics is used as an impurity donor. The scanning electron microscopic (SEM) analysis and X-ray diffractive examination of SrTiO3 ceramics containing CeO2 indicated that there exists a Ce2O3 secondary phase (viz. glass phase) and it had solid solution solubility for impurities which decrease the semiconductive property of SrTiO3 ceramics , and weaken the oxidation of the surface of grain and thus increase the conductivity of the grains. The semiconducting ceramics process lightly distorted cubic structure at room temperature. This paper mainly gives a study of the conductivity of CeO2 modified SrTiO3 ceramics.

Photoelectron Spectroscopy and Density Functional Theory Calculations of Binary VnC30/-(n=1-6) Clusters

Transition metal carbides have been shown to exhibit good catalytic performance that depends on their compositions and morphologies,and understanding such catalytic properties requires knowledge of their precise geometry,determination of which is challenging,particularly for clusters formed by multiple elements.In this study,we investigate the geometries and electronic structures of binary V_(n)C_(3)-(n=1-6)clusters and their neutrals using photoelectron spectroscopy and theoretical calculations based on density functional theory.The adiabatic detachment energies of V_(n)C_(3)-,or equally,the electron affinities of V_(n)C_(3),have been determined from the measured photoelectron spectra.Theoretical calculations reveal that the carbon atoms become separate when the number of V atoms increases in the clusters,i.e.,the C-C interactions present in small clusters are replaced by V-C and/or V-V interactions in larger ones.We further explore the composition dependent formation of cubic or cube-like structures in 8-atom VnCm(n+m=8)clusters.

CO sensing properties of a cubic ZnSn(OH)_6 synthesized by hydrothermal method

In this work, ZnSn（OH）6with a cubic structure is successfully synthesized by one-step hydrothermal method without any catalyst. The response and recovery characteristics of gas sensing were investigated against various gases via quartz crystal microbalance（QCM） at room temperature. The sensor exhibited high sensitivity and good selectivity toward CO gas. Moreover, a linear dependence of log^（àDelta F）about CO concentration was obtained. It is demonstrated that the QCM sensor coated cubic ZnSn（OH）6could be a suitable candidate for detecting CO.

Formic acid dehydrogenation reaction on high-performance Pd_(x)Au_(1−x) alloy nanoparticles prepared by the eco-friendly slow synthesis methodology

Dehydrogenation of formic acid (FA) is considered to be an effective solution for efficient storage and transport of hydrogen. For decades, highly effective catalysts for this purpose have been widely investigated, but numerous challenges remain. Herein, the Pd_(x)Au_(1−x) (x = 0, 0.2, 0.4, 0.5, 0.6, 0.8, 1) alloys over the whole composition range were successfully prepared and used to catalyze FA hydrogen production efficiently near room temperature. Small PdAu nanoparticles (5–10 nm) were well-dispersed and supported on the activated carbon to form PdAu solid solution alloys via the eco-friendly slow synthesis methodology. The physicochemical properties of the PdAu alloys were comprehensively studied by utilizing various measurement methods, such as X-ray diffraction (XRD), N2 adsorption–desorption, high angle annular dark field-scanning transmission electron microscope (HAADF-STEM), X-ray photoelectrons spectroscopy (XPS). Notably, owing to the strong metal-support interaction (SMSI) and electron transfer between active metal Au and Pd, the Pd0.5Au0.5 obtained exhibits a turnover frequency (TOF) value of up to 1648 h−1 (313 K, nPd+Au/nFA = 0.01, nHCOOH/nHCOONa = 1:3) with a high activity, selectivity, and reusability in the FA dehydrogenation.

Effect of rare earth(Nd^(3+))metal doping on structural,morphological,optical and magnetic traits of Zn-Mg nano-ferrites

Herein,we report the synthesis of Zn_(0.7)Mg_(0.3)Nd_(x)Fe_(2-x)O_(4)(where,x=0,0,0,01,0,02)ferrite nanoparticles by employing the sol-gel auto-combustion technique.The X-ray diffraction(XRD)pattern suggests the formation of a pure cubic structure,without any impurity phase,with an Fd3m space group at room temperature.With increasing doping amount,the crystallite size is reported as 35-41 nm,while the lattice parameters rise from 0.8381 to 0.8395 nm.Field emission scanning electron microscopy(FESEM)images show the formation of spherical grains with agglomerated morphology in all the samples,with grain sizes ranging from 49 to 103 nm.Energy dispersive X-ray spectroscopy(EDX)and elemental mapping investigation confirm the chemical purity of all the samples.Fourier transform infrared(FTIR)analysis shows the presence of two prominent peaks around 440 and 560 cm^(-1)that correspond to the octahedral and tetrahedral positions.In addition,the existence of five Raman active vibratio nal modes in all produced specimens again confirms the structural purity of all the samples.The M-H curve shows that saturation magnetization(M_(s))first increases from 14.98 to 28.22 emu/g and then decreases to 18.98emu/g with increasing doping amount.This is due to the A-B type super-exchange interaction for the synthesized samples.The variation in coercivity(H_(c))and magnetic anisotropy(K_(1))suggest the thermal stability of all the samples and can be utilized in transformers and solenoids.

Construction of CoNi_(2)S_(4) nanocubes interlinked by few-layer Ti_(3)C_(2)T_(x) MXene with high performance for asymmetric supercapacitors

Both MXene and zeolitic imidazolate framework(ZIF)derivatives are tend to agglomerate during the compound process,which adversely affects their electrochemical properties.To alleviate this phenomenon,fewlayer MXene was stripped by mechanical method,and electrostatic self-assembly with ZIF-67 in the presence of cationic surfactants.Furthermore,CoNi_(2)S_(4)/MXene composite was synthesized by the facile hydrothermal reaction.CoNi_(2)S_(4)well retained the cube frame structure of the ZIF-67 with the sagging outer frame and rough surface.In the composite,CoNi_(2)S_(4)nanocubes were interlinked by MXene nanosheets,which can effectively improve the structural stability and make full use of the active surface.CoNi_(2)S_(4)/MXene composite electrode exhibits an outperforming specific capacitance(751 C·g^(-1)at 1 A·g^(-1)),far higher than that of pure CoNi2S4(600 C·g^(-1)at 1 A·g^(-1)).An asymmetric supercapacitor(CoNi_(2)S_(4)/MXene//reduced graphene oxide(RGO))assembling delivers high energy density of 33.8 Wh·kg^(-1)and excellent cycling performance.This study indicates the potential of MXene/ZIF derivatives in the application of supercapacitor.