Synthesis and Characterization of an α-Fe2O3-Decorated g-C3N4 Heterostructure for the Photocatalytic Removal of MO

This study describes the preparation of graphitic carbon nitride (g-C₃N₄), hematite (α-Fe₂O₃), and their g-C₃N₄/α-Fe₂O₃ heterostructure for the photocatalytic removal of methyl orange (MO) under visible light illumination. The facile hydrothermal approach was utilized for the preparation of the nanomaterials. Powder X-ray diffraction (XRD), Scanning electron microscopy (SEM), Energy dispersive X-ray (EDX), and Brunauer–Emmett–Teller (BET) were carried out to study the physiochemical and optoelectronic properties of all the synthesized photocatalysts. Based on the X-ray photoelectron spectroscopy (XPS) and UV-visible diffuse reflectance (DRS) results, an energy level diagram vs. SHE was established. The acquired results indicated that the nanocomposite exhibited a type-II heterojunction and degraded the MO dye by 97%. The degradation ability of the nanocomposite was higher than that of pristine g-C₃N₄ (41%) and α-Fe₂O₃ (30%) photocatalysts under 300 min of light irradiation. The formation of a type-II heterostructure with desirable band alignment and band edge positions for efficient interfacial charge carrier separation along with a larger specific surface area was collectively responsible for the higher photocatalytic efficiency of the g-C₃N₄/α-Fe₂O₃ nanocomposite. The mechanism of the nanocomposite was also studied through results obtained from UV-vis and XPS analyses. A reactive species trapping experiment confirmed the involvement of the superoxide radical anion (O₂^•−) as the key reactive oxygen species for MO removal. The degradation kinetics were also monitored, and the reaction was observed to be pseudo-first order. Moreover, the sustainability of the photocatalyst was also investigated.     

Laser control of magneto-polaron in transition metal dichalcogenides triangular quantum well

We study the dynamic of magneto-polaron condensate in monolayer two dimensional (2D) transition metal dichalcogenides (TMDs) materials of 2H types in triangular quantum well potential. Within both the quantum mechanical Schrödinger approach (QMSA) and the improved Wigner-Brillouin theory (IWBT), Landau energies levels (LELs) are derived. We have shown that the magneto-polaron condensation is enhanced in monolayer MoSe₂ compared to MoS₂, WS₂ and WSe₂. We derive various levels by increasing a magnetic field and laser parameter. We show that the quantum confinement lifts the degeneracy of the Landau levels (LLs) resulting in an anticrossing and crossing. The dephasing effect due to the quantum well potential's parameter plays an important role in the magneto-polaron energy corrections, which are also affected by the amplitude of the laser field. The system presents Stückelberg oscillations which is important for practical applications.     

Rh ⅩⅢ,Pd ⅪⅤ和AgⅩⅤ离子4s~24p~3—4s~24p~25s跃迁的扩展分析

用相对论HartreeFock方法对YⅦ—AgⅩⅤ离子4s24p3和4s24p25s组态的能级结构进行了系统的理论计算.通过分析能级结构的Slater径向积分参数沿等电子序列的变化规律,运用参数拟合外推(或内插)的方法计算了上述离子组态的能级结构参数.在此基础上,计算了Rh,Pd和AgⅩⅤ离子4s24p3(4S32,2P12,32,2D12,32)和4s24p25s(4P12,32,52,2P12,32,2D32,52,2S12)组态的精细结构能级以及这两个组态之间电偶极允许跃迁的全部35条谱线波长与相应的振子强度,其中Pd和AgⅩⅤ离子的所有数据纯属目前的预测计算值.     

双原子分子振动能级半量子化及量子理论的数值计算

利用半经典量子化理论和量子理论，分别采用Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ势和Ｍｏｒｓｅ势，对双原子分子的振动能级给予了较为详细的数值计算。并将所得结果与部分实验数据进行比较，峄双原子分子的振动能级作了较为详细的 讨论。     

孙子兵法的和谐艺术在学生党员管理中的应用

《孙子兵法》蕴含的“和谐”艺术深刻、睿智地阐发了许多认识论和方法论原则。文章以《孙子兵法》中的“经之五事”：“道、天、地、将、法”为切入点，结合高校学生党员管理的团队精神培养、校园环境建设、用人选拔、制度建设五方面展开阐述，力求将《孙子兵法》中最具普遍理论意义的“和谐”艺术应用到高校学生党员管理中去。以“古为今用”为原则为高校学生党员管理研究提供新的阐释视角，进而探索富有时代特色的高校学生党员管理之路。     

武器装备采办分层次竞争机制研究

武器装备的供给应着力于构建"寡头主导、大中小企业分层竞争"的产业组织结构。采办方应设计最优的主承包招标机制,以促进各寡头企业之间的投标竞争,从而实现最佳采办效益。武器装备采办的分层次竞争不完全取决于采办方的竞争意愿,其还要受到武器装备供给企业的产权安排、军民融合程度、纵向一体化及采办代理人制度等多种因素的影响。     

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

A new, accurate, global, mass-independent, first-principles potential energy surface (PES) is presented for the ground electronic state of the water molecule. The PES is based on 2200 energy points computed at the all-electron aug-cc-pCV6Z IC-MRCI(8,2) level of electronic structure theory and includes the relativistic one-electron mass-velocity and Darwin corrections. For H₂¹⁶O, the PES has a dissociation energy of D₀ = 41 109 cm⁻¹ and supports 1150 vibrational energy levels up to 41 083 cm⁻¹. The deviation between the computed and the experimentally measured energy levels is below 15 cm⁻¹ for all the states with energies less than 39 000 cm⁻¹. Characterization of approximate vibrational quantum numbers is performed using several techniques: energy decomposition, wave function plots, normal mode distribution, expectation values of the squares of internal coordinates, and perturbing the bending part of the PES. Vibrational normal mode labels, though often not physically meaningful, have been assigned to all the states below 26 500 cm⁻¹ and to many more above it, including some highly excited stretching states all the way to dissociation. Issues to do with calculating vibrational band intensities for the higher-lying states are discussed.     

Quantum Monte Carlo calculation for the neutron-rich Ca isotopes

We computed ground-state energies of calcium isotopes from ⁴²Ca to ⁴⁸Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the ⁴⁰Ca core with a mean-field self-consistent potential computed using the Skyrme interaction. The energy of the external neutrons is calculated by projecting the ground state from a wave function built with the single-particle orbitals computed in the self-consistent external potential. The shells considered were the 1F _7/2 and the 1F _5/2 . The Hamiltonian employed is semi-realistic and includes tensor, spin-orbit and three-body forces. While absolute binding energies are too deep if compared with experimental data, the differences between the energies for nearly all isotopes are in very good agreement with the experimental data.     

Interaction of Au nanowires with impurities

We report the results of our first-principles studies of the interaction between an infinite monoatomic gold nanowire and a carbon-monoxide molecule. We show that the gold monoatomic nanowire is capable of absorbing the CO molecule at the distances of about 1.8 ? and forms a bond with the carbon atom. Further, we find that dissociation of the CO molecule as the source of gold nanowire contamination with carbon, which is widely discussed in literature as the possible reason for the striking stability of gold nanowires under stretching, is thermodynamically unfavored.     

Theoretical study of the <Superscript>1,3</Superscript>Σ<Superscript>+</Superscript> states of the NaH molecule in the adiabatic and diabatic representations

Adiabatic and diabatic study for all the states dissociating below the ionic limit [i.e., Na (3s, 3p, 4s, 3d, 4p, 5s, 4d, and 4f) + H (1s)] in ¹Σ⁺ and ³Σ⁺ symmetries are presented. Adiabatic results are also reported for ^1,3Π and ^1,3Δ symmetries. Pseudo-potential, operatorial core-valence correlation, and full valence CI approaches combined with an efficient diabatization procedure are used in these ab initio calculations. Our vibrational-level spacings and spectroscopic constants are in good agreement with the available experimental data for the low-lying states. Diabatic potentials and dipole moments are analyzed, revealing the strong imprint of the ionic state in the ¹Σ⁺ adiabatic states. The hydrogen electron affinity correction was taken into account by the use of the efficient diabatization method. This leads to a better agreement with the available experimental data. Experimental suggestions are also given for the higher excited states based on their unusual behavior.