Synthesis and characterization of layered perovskite oxides (La, Sr) n + 1(Ti, Cr) n O3n + 1 (n = 1, 2)

We report here the synthesis of layered perovskite oxides of the composition La_0.5Sr_1.5Ti_0.5Cr_0.5O₄ and LaSr₂TiCrO₇ by conventional solid-state reaction method. Results of XRD analysis show that the phases crystallize with tetragonal unit cell in the space group I4/mmm. Both phases behave as insulators and the linearity of log ρ versus T ^?1/4 plot in the temperature range 150–350 K suggests that the electronic conduction occurs by Mott’s variable range hopping mechanism. The antiferromagnetic interactions observed for the samples arise from Cr³⁺–O–Cr³⁺ superexchange interaction.     

Calculation on the CO2 influences on the structure,stability of (MgO)m (m = 1–6) clusters

ABSTRACT

The concentration of carbon dioxide (CO₂) has a significant influence on the morphology of thermal decomposition products of magnesite. So, structures, stabilities and adsorption mechanisms of (MgO)_m (m?=?1–6) clusters by one or two CO₂ molecules were calculated by the GGA-PW91 method. The results show that the stability of the considered clusters is (MgO)_m(CO₂)₂ clusters > (MgO)_m(CO₂) clusters > (MgO)_m clusters by the average binding energy. Certain low-lying isomers of (MgO)_m(CO₂) and (MgO)_m(CO₂)₂ clusters which have an isolated O atom are deviating from the cluster center which possess higher kinetic activity. (MgO)_m clusters prefer to adsorb a CO₂ molecule, while (MgO)₃(CO₂) clusters prefer to adsorb a CO₂ molecule rather than the neighbors. Magnesite is difficult to transit to (MgCO₃)₂ clusters at room temperature. However, magnesite will spontaneously transit to (MgO)₂ clusters and further transit to MgO crystal which need to adsorb more energy at 700?K.     

Geometrical,electronic, and magnetic properties of Au n V (n = 1–8) clusters: A density functional study

The geometrical, electronic, and magnetic properties of small Au _n V (n?=?1–8) clusters have been investigated using density functional theory at the PW91 level. An extensive structural search indicates that the V atom in low-energy Au _n V isomers tends to occupy the most highly coordinated position and the ground-state configuration of Au _n V clusters favors a planar structure. The substitution of a V atom for an Au atom in the Au _{n +1} cluster transforms the structure of the host cluster. Maximum peaks are observed for the ground-state Au _n V clusters at n?=?2 and 4 for the size dependence of the second-order energy differences, implying that the Au₂V and Au₄V clusters possess relatively higher stability. The energy gap of the Au₃V cluster is the largest of all the clusters. This may be ascribed to its highly symmetrical geometry and closed eight-electron shell. For ground-state clusters with the same spin multiplicity, as the clusters size increases, the vertical ionization potential decreases and the electron affinity increases. Magnetism calculations for the most stable Au _n V clusters demonstrate that the V atom enhances the magnetic moment of the host clusters and carries most of the total magnetic moment.     

Structures,stabilities and adsorption mechanisms of nitrogen adsorbed on Mon (n = 1–8) clusters

Configurations, stabilities and adsorption mechanisms of ground-state Mo_nN and Mo_nN₂ (n?=?1–8) clusters are calculated by using the density functional method within the PBE level. Evidently, N atoms tend to approach more Mo atoms. Doping with two N impurity prefers to occupy symmetrical position of the host Mo_n (n?=?1–8) cluster except for Mo₂N₂ clusters. Mo₄N, Mo₆N, Mo₂N₂, Mo₄N₂ and Mo₆N₂ clusters have higher structural stabilities than their neighbors by the second derivative of total binding energy. Mo₂N, Mo₄N and Mo₇N, Mo₂N₂, Mo₅N₂ and Mo₇N₂ clusters have higher kinetic reactivity than their neighbors by the HOMO–LUMO gaps. The adsorption capacity of a N atom to Mo₄ cluster is stronger than the other Mo–N clusters.     

Structural,electronic and magnetic properties of gold cluster doped with calcium: Au n Ca (n = 1–8)

The geometrical structures, relative stabilities, electronic and magnetic properties of calcium-doped gold clusters Au _n Ca (n?=?1–8) have been systematically investigated by employing density functional method at the BP86 level. The optimised geometries show that the ground-state structures are planar structures for Au _n Ca (n?=?3–8) clusters. Ca-substituted Au _{n +1} clusters, as well as Au-capped Au _{n ?1}Ca clusters, are dominant growth patterns for the Au _n Ca clusters. The relative stabilities of Au _n Ca clusters for the ground-state structures are analysed based on the averaged binding energies, fragmentation energies and second-order difference of energies. The calculated results reveal that the Au₂Ca isomer is the most stable structure for small size Au _n Ca (n?=?1–8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even–odd alternation phenomenon. Subsequently, charge transfers and magnetic moment of Au _n Ca (n?=?1–8) clusters have been analysed further.     

Evolution of geometrical structures,stabilities and electronic properties of neutral and anionic Li n Cu λ (n = 1–9, λ = 0, −1) clusters: compare with pure lithium clusters

The structural evolution, stabilities, and electronic properties of copper-doped lithium Li _n Cu^λ (n?=?1–9, λ?=?0, ?1) clusters have been systematically investigated using a density functional method at PW91PW91 level. Extensive searches for ground-state structures were carried out, and the results showed the copper tends to occupy the most highly coordinated position and form the largest probable number of bonds with lithium atoms. By calculating the binding energies per atom, fragmentation energies and the HOMO-LOMO gaps, we found LiCu, Li₇Cu, LiCu^?, Li₂Cu^? and Li₈Cu^? clusters have the stronger relative stability and enhanced chemical stability. The content and pattern of frontier MOs for the most stable doped isomers were analysed to investigate the bond nature of interaction among Li and Cu atoms. The results show some σ-type and π-type bonds are formed among them, and with small admixture of the Cu d characters. To achieve a deep insight into the electron localization and reliable electronic structure information, the natural population analysis and electron localization function were performed and discussed.     

K(m,n)方程与B(m,n)方程的无穷序列新精确解

进一步研究了辅助方程法,给出了几种常用辅助方程的新解、B(a|¨)cklund变换和解的非线性叠加公式.在此基础上,根据m和n的不同情况,利用变换和直接积分相结合的方法,获得了K(m,n)方程与B(m,n)方程的无穷序列新精确解.这里包括无穷序列光滑孤立子解、无穷序列尖峰孤立子解和无穷序列紧孤立子解.     

Complexation of hydrogen by lithium: structures,energies and vibrational spectra of Li+ (H2) n (n = 1–4), Li-H(H2) m and Li-H + (H2) m (m = 1–3)

The interaction of metals with hydrogen is of importance in several areas of technology. Lithium-hydrogen complexes are particularly amenable to theoretical study. Although no stable compound of the Li atom and H₂ has been found, a weak dative interaction forms between the σ bond of H₂ and the positively charged Li atom for Li⁺, Li-H⁺, and Li-H. At least four H₂ molecules can be complexed by Li⁺, and three by Li-H⁺ and Li-H. The presence of the Li ion does not substantially weaken the H₂ bond, nor is the energy of dissociation affected; however, the Li ion does form stable complexes with the dissociated H atoms.     

Ab initio calculation of the geometric,electronic and magnetic properties of neutral and anionic Au n Pd (n = 1–9) clusters

The ab initio method based on density functional theory at the B3PW91 level has been applied to study the geometric, electronic, and magnetic properties of neutral and anionic Au _n Pd (n?=?1–9) clusters. The results show that the most stable geometric structures adopt a three-dimensional structure for neutral Au₇Pd and Au₈Pd clusters, but for anionic clusters, no three-dimensional lowest-energy structures were obtained. The relative stabilities of neutral and anionic Au _n Pd clusters were analysed by means of the dependent relationships between the binding energies per atom, the dissociation energies, the second-order difference of energies, the HOMO–LUMO energy gaps and the cluster size n, and a local odd–even alternation phenomenon was found. Natural population analysis indicates the sequential transfer from the Pd atom to the Au _n frame in Au_1,2,3,5Pd and Au_2,3Pd^? clusters, and from the Au _n frame to the Pd atom in other clusters. Much to our surprise, irrespective of whether it is the total magnetic moment or the local magnetic moment, the magnetic moment presents an odd–even alternation phenomenon as a function of the cluster size n. The magnetic effects are mainly localized on the various atoms (Au or Pd) for different cluster size n.     

Density-functional theory study of the geometries,stabilities, and electronic properties of Au n Rb (n = 1–10) clusters: comparison with pure gold clusters

The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic Au _n Rb (n?=?1–10) and pure gold Au _n (n?≤?11) clusters. For the geometric structures of the Au _n Rb (n?=?1–10) clusters, the dominant growth pattern is for a Rb-substituted Au _{n +1} cluster or one Au atom capped on a Au _{n –1}Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n?=?4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even–odd alternation phenomenon. The same pronounced even–odd alternations are found for the HOMO–LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Au _n host to the Rb atom in each corresponding Au _n Rb cluster.     

~(87)Sr(n,n′)~(87m)Sr非弹散射

本文测量了满壳缺一个中子的~(87)Sr(n,n′)~(87m)Sr,E_n<2MeV的非弹散射截面值,把原有的激发曲线延伸到了低能部分,构成了一条完整的激发曲线。     

K(m,n)方程的对称性约化

利用对称性约化的直接法,给出了具有非线性色散情况下的K(m,n)模型的所有对称性约化.从第一种约化方程的Painlev啨性质分析可知,K(m,n)模型仅当m=n+1和m=n+2时是可积的.特殊情况下(行波约化),这种约化的解可用一个积分表示.给出了K(m,1)和K(m,m)的一般孤波解的明显表达式. 关键词：     

In-plane magnetic penetration depth in FeSe1-xSx (x = 0, 0.04, 0.09) and FeTe1-xSex (x = 0.40) single crystals

The magnetization anomaly of FeSe_1–xS_x(x?=?0, 0.04, 0.09) and FeTe_1–xSe_x(x?=?0.40) single crystals are examined through our Modified Phenomenological Ginzburg–Landau (MPGL) theory applicable to two-band superconducting systems. The theory in the London limit calculates the values of λ_ab(0) as 445.695, 372.058 and 432.957?nm of FeSe_1–xS_x for x?=?0, 0.04, 0.09 which are very close to the experimental values reported by Hafiez et al. [Superconducting properties of sulfur-doped iron selenide. Phys Rev B. 2015;91(16):165109–165120] and as 534?nm for FeTe_1–xSe_x(x?=?0.40) single crystal, which is close to the experimental value reported by Yadav and Paulose [Upper critical field, lower critical field and critical current density of FeTe_0.60Se_0.40 single crystals. New J Phys 2009;11:103046]. In addition, the variation of temperature-dependent in-plane magnetic penetration depth λ_ab(T) with the temperature (T) has been presented, which agrees well as reported by Hafiez et al. [Superconducting properties of sulfur-doped iron selenide. Phys Rev B. 2015;91(16):165109–165120] and Yadav and Paulose [Upper critical field, lower critical field and critical current density of FeTe_0.60Se_0.40 single crystals. New J Phys. 2009;11:103046].