Quantum Effect on the Energy Levels of Eu2+ Doped K2Ca2(SO4)3 Nanoparticles

Quantum confinement effect on the energy levels of Eu²⁺ doped K₂Ca₂(SO₄)₃ nanoparticles has been observed. The broad photoluminescence (PL) emission band of Eu²⁺ doped K₂Ca₂(SO₄)₃ microcrystalline sample observed at ～436 nm is found to split into two narrow well resolved bands, located at 422 and 445 nm in the nanostructure form of this material. This has been attributed to the reduction in the crystal field strength of the nanomaterials, which results in widening the energy band gap and splitting the broad 4f⁶5d energy level of Eu²⁺. Energy band gap values of the micro and nanocrystalline K₂Ca₂(SO₄)₃ samples were also determined by measuring the UV–visible absorption spectra. These values are 3.34 and 3.44 eV for the micro and nanocrystalline samples, respectively. These remarkable results suggest that activators having wide emission bands might be subjected to weak crystal strength via nanostructure materials to modify their electronic transitions. This might prove a powerful technique for producing new-advanced materials for use in the fields of solid state lasers and optoelectronic devises.     

BH2和AlH2分子的结构及其解析势能函数

运用二次组态相关(QCISD)方法，分别选用6-311++G(3df,3pd)和D95(3df,3pd)基组，对BH₂和AlH₂分子的结构进行了优化计算，得到BH₂分子的稳态结构为C_2v构型，电子态为²A₁、平衡核间距R_BH=0.1187nm、键角∠HBH=128.791°、离解能D_e=3.65eV、基态振动频率ν₁(a₁)=1020.103cm^-1,ν₂(a₁)=2598.144cm^-1,ν₃(b₂)=2759.304cm^-1.AlH₂分子的稳态结构也为C_2v构型，电子态为²A₁、平衡核间距R_AlH=0.1592nm、键角∠HAlH=118.095°、离解能D_e=2.27eV、基态振动频率ν₁(a₁)=780.81cm^-1,ν₂(a₁)=1880.81cm^-1，ν₃(b₂)=1910.46cm^-1.采用多体项展式理论推导了基态BH₂和AlH₂分子的解析势能函数，其等值势能图准确再现了BH₂和AlH₂分子的结构特征及其势阱深度与位置.分析讨论势能面的静态特征时得到BH+H→BH₂反应中存在鞍点，活化能为150.204kJ/mol；AlH+H→AlH₂反应中也存在鞍点，活化能为54.8064kJ/mol. 关键词： 2')" href="#">BH₂ 2')" href="#">AlH₂ Murrell-Sorbie函数 多体项展式理论 解析势能函数     

Persistent luminescence properties of SrMg2(PO4)2:Eu2+,Tb3+

We investigate the persistent luminescence in europium-doped SrMg₂(PO₄)₂ upon codoping with auxiliary terbium. Luminescence properties of the phosphors, including photoluminescence, luminescence decay and thermoluminescence, are systematically studied. SrMg₂(PO₄)₂:Eu²⁺ shows only a weak persistent luminescence, and codoping with Tb³⁺ is necessary to obtain considerable persistent luminescence. An energy level scheme is constructed to convey reasonable trapping and detrapping processes in the material.     

The structure and the analytical potential energy function of NH2 （X^2B1）

This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.     

BeH,H2和BeH2的分子结构和势能函数

用二次组态相关(QCISD)和密度泛函(B3LYP)方法, 选用6-311++g(d,p), 6-311++g(3df,3pd)和D95(3df,3pd)基组对H₂, BeH和BeH₂分子的结构进行优化. 得到它们的基态电子态分别为H₂(¹Σ_g), BeH(²Σ)和BeH₂(¹Σ_{g 关键词： BeH 2}')" href="#">BeH₂ 2')" href="#">H₂ 二次组态相关(QCISD) 势能函数     

BH2的分子结构和势能函数

采用密度泛函理论(DFT)的B3P86方法和相对论有效原子实势理论模型(RECP)，对BH₂，BH₂⁺和BH₂^-分子进行了优化，得到这些分子基态的电子状态分别是²A′，³A′，³A″. 计算也得到了BH₂的分子结构和势能函数，它的离解能是7.752eV，BH₂分子具有C_{2V关键词： 2}')" href="#">BH₂ 分子结构 势能函数     

Measurement of astrophysical S factors and electron screening potentials for d(d, n)3He reaction In ZrD2, TiD2, D2O, and CD2 targets in the ultralow energy region using plasma accelerators

The paper is devoted to study electron screening effect influence on the rate of d(d, n)³He reaction in the ultralow deuteron collision energy range in the deuterated polyethylene (CD₂), frozen heavy water (D₂O) and deuterated metals (ZrD₂ and TiD₂). The ZrD₂ and TiD₂ targets were fabricated via magnetron sputtering of titanium and zirconium in gas (deuterium) environment. The experiments have been carried out using high-current plasma pulsed accelerator with forming of inverse Z pinch (HCEIRAS, Russia) and pulsed Hall plasma accelerator (NPI at TPU, Russia). The detection of neutrons with energy of 2.5MeV from dd reaction was done with plastic scintillation spectrometers. As a result of the experiments the energy dependences of astrophysical S factor for the dd reaction in the deuteron collision energy range of 2?C7 keV and the values of the electron screening potential U _e of interacting deuterons have been measured for the indicated above target: U _e (CD₂) ? 40 eV; U _e (D₂O) ? 26 eV; U _e (ZrD₂) = 157 ± 43 eV; U _e (TiD₂) = 125±34 eV. The value of astrophysical S factor, corresponding to the deuteron collision energy equal to zero, in the experiments with D₂O target is found: S _b (0) = 58.6 ± 3.6 keV b. The paper compares our results with other available published experimental and calculated data.     

Partial cross sections for Rb− photodetachment in the region of the Rb(5p 2 P 1/2 3/2) thresholds and their analysis by multichannel quantum defect theory

A crossed ion-laser beam apparatus has been used to measure accurate relative total and partial cross sections for photodetachment from Rb^? ions with high photon energy resolution (0.1–0.6 cm^?1) in the region of the Rb(5p ² P _1/2,3/2) thresholds (photon energy range 16,350–16,820 cm^?1). Satisfactory fits to these data by multichannel quantum defect theory (MQDT) have been obtained, resulting in a reliable set of seven MQDT parameters. The electron angular distribution parameter for the Rb(5_s) channel was found to beβ(5s)=2, independent of photon energy. MQDT predicts a sharp, window-type variation of?(5s) around the minimum of the 5s-cross section below the Rb(5p ² P _1/2) threshold (where an accurate experimental measurement ofβ(5s) was not possible) and a similar behaviour ofβ(6s) in the case of Cs^?photodetachment below the Cs(6p ² P _1/2) threshold.     

The Spectra of Cosmic Pions and Nucleons at Low and High Geomagnetic Latitudes at the Top of the Atmosphere

The spectra of cosmic pions and nucleons at an atmospheric depth of 100 g cm^?2 have been derived from sea level muon spectra at low and high latitudes. The derived spectra of pions and nucleons at low and high latitudes follow the relations N(Eπ) dEπ = 0.23 E_π^?2.68dEπ and N(E_p) dE_p = 2.98 E dE_p per cm² sec str GeV in the energy range 15–1200 GeV. Below 15 GeV it is found that the exponent of the energy spectrum is very much dependent upon the incident energy and latitude of the location. The major difference between low and high latitude pion spectra can be explained in terms of geomagnetic effects.     

Functional derivative of Tc with α2(ω)F(ω) for an anisotropic superconductor

The functional derivative δT_c/δα²(ω)F(ω) of the critical temperature (T_c) with the electron-phonon spectral density (α²(ω)F(ω)) gives information on the effectiveness of various phonon modes in enhancing T_c. For an anisotropic superconductor, it is found that δT_c/δα²(ω)F(ω) goes negative at some small but finite phonon energy. This contrasts with the isotropic case for which it is well known that the functional derivative is positive everywhere. Thus, very low energy phonons reduce T_c in an anisotropic superconductor which is similar to the known effects of static impurities that wash out anisotropy and hence reduce T_c.     

Analytical potential energy functions for the ground and some excited states of N2

The analytical potential energy functions have been calculated for the ground state X¹Σ⁺_g and four excited electronic states a¹Π_g, A³Σ⁺_u, B′³Σ^?_u and B³Π_g of N₂ molecule using the algebraic and energy-consistent methods (AM-ECM). Based on our previously published full AM vibrational energies and spectroscopic constants, the low-lying force constants f_n, the expansion coefficients a_n and the variational parameters λ in the AM–ECM potentials are determined for these states. The computed AM–ECM potential energy curve of each state is in excellent agreement with the experimental data and better than other analytical potentials.     

Cooperative energy transfer and frequency upconversion in Yb3+-Tb 3+ and Nd 3+-Yb 3+-Tb 3+ codoped GdAl3(BO3)4 phosphors

Polycrystalline GdAl₃(BO₃)₄ phosphors codoped with Yb³⁺/Tb³⁺ and/or Nd³⁺/Yb³⁺/Tb³⁺ have been synthesized by combustion method. Upon excitation with a 980 nm laser diode, an intense green upconversion luminescence has been observed in GdAl₃(BO₃)₄:Yb,Tb phosphor. The quadratic dependence of the luminescence on the pump-laser power indicating a cooperative energy transfer process. Meanwhile, it is noticed that upon excitation with 808 nm laser diode, intense luminescence has clearly been detected in GdAl₃(BO₃)₄:Nd,Yb,Tb phosphor. The luminescence intensity exhibits also a quadratic dependence on incident pump-laser power. However, no green-emission has been observed in GdAl₃(BO₃)₄ phosphors codoped with Yb³⁺/Tb³⁺ or Nd³⁺/Tb³⁺ respectively upon excited at 808 nm laser diode. A proposed upconversion mechanism involving energy transfer from Nd³⁺ to Yb³⁺, and then a cooperative energy transfer process from two excited Yb³⁺ to Tb³⁺ has been presented.     

The sensitivity of the transition temperature to changes in α2 F(ω)

The transition temperature of a superconductor depends on α² F(ω), the spectral function of the effective interaction due to phonon exchange. We discuss how strongly the transition temperature is influenced by different frequency parts of α² F(ω). For this purpose the functional derivative δT _c /δα² F(ω) is calculated. It is shown that all frequency regions of α² F(ω) yield a positive contribution toT _c and that the most effective range covers frequencies, slightly above 2πT _c . The functional derivative is calculated numerically for several superconductors from their measured α² F(ω)-spectra. Finally, we discuss the change in transition temperature due to the softening of α² F(ω) which has been observed in amorphous superconductors.     

(SiO_2)_n~-(n≤7)团簇的密度泛函研究

采用密度泛函理论中的广义梯度近似对(SiO2)n-(n≤7)负离子团簇的几何构型进行了优化,并对能量和频率进行了计算.通过对计算结果的分析发现,与近邻尺寸的团簇比较,(SiO2)4-团簇最低能量结构更加稳定;(SiO2)n-(n≥4)团簇的最低能量结构是以(SiO2)4-为基础结构,具有一定的生长规律.     

Potential tunable white-emitting phosphor LiSr4(BO3)3:Ce3+, Eu2+ for ultraviolet light-emitting diodes

A novel Ce³⁺/Eu²⁺ co-activated LiSr₄(BO₃)₃ phosphor has been synthesized by traditional solid-state reaction. The samples could display varied color emission from blue towards white and ultimately to yellow under the excitation of ultraviolet (UV) light with the appropriate adjustment of the relative proportion of Ce³⁺/Eu²⁺. The resonance-type energy transfer mechanism from Ce³⁺ to Eu²⁺ in LiSr₄(BO₃)₃:Ce³⁺, Eu²⁺ phosphors is dominant by electric dipole–dipole interaction, and the critical distance is calculated to be about 29.14 Å by the spectra overlap method. White light was observed from LiSr₄(BO₃)₃:mCe³⁺, nEu²⁺ phosphors with chromaticity coordinates (0.34, 0.30) upon 350 nm excitation. The LiSr₄(BO₃)₃:Ce³⁺, Eu²⁺ phosphor has potential applications as an UV radiation-converting phosphor for white light-emitting diodes.     

Spin dependency of optical feeding into the Ē(2E) metastable doublet of ruby

An analysis has been made of spin polarization memory in the ē(²E) metastable doublet of Cr³⁺ in Al₂O₃ upon broadband optical pumping with unpolarized light. Coefficients describing the relative feeding rates of all four ⁴A₂ ground-state levels into the two ē(²E) levels have been obtained. The optical pumping cycle appears to contain a component with Δm_S=±2.     

Surface states and adsorption energy of carbon in the interface of the two-dimensional graphene/Al2O3(0001) system

This paper reports on the results of density functional theory investigations of the band structure of the graphene/Al₂O₃(0001) interface as a possible element base of graphene field-effect transistors. The regularities of the changes in the band structure in the series graphene → 2D-Al₂O₃(0001) → 2D-graphene/Al₂O₃(0001) have been analyzed. The specific features of the energy distribution of the surface states in the 2D-graphene/Al₂O₃(0001) interface have been discussed. The nature of the bonding between graphene and sapphire has been investigated using the density functional theory calculations.     

Optical absorption of zinc selenide doped with cobalt (Zn1−xCoxSe) under hydrostatic pressure

Abstract

The optical absorption of the diluted magnetic semiconductor Zn_1?xCO_xSe (x = 0.02) has been measured at room temperature under hydrostatic pressure up to 14GPa in a membrane diamond-anvil cell. We found two absorption features: (i) an absorption structure in the energy range 1.6?1.8eV, with a negligible pressure shift (i.e., 0.45 ± 0.05 meV/GPa) which we have identified as the Co²⁺(3d⁷) internal transition ⁴A₂(F)→+⁴T₁(P) and (ii) an onset in the energy range 2?2.7eV which redshifts with pressure (?8.1±0.6meV/GPa). We have attributed such absorption edge to charge transfer between the ZnSe valence band and the Co²⁺(3d⁷) levels.     

Experimental determination of the electron screening potential energy for the d(d, n)3He Reaction in ZrD2 and D2O in the ultralow energy region

This work is devoted to measuring of the values of the astrophysical S-factors and electron screening potential energy for a d(d,n)³He reaction occurring at ultralow energies in zirconium deuteride ZrD₂ (3.5–7.0 keV) and heavy water D₂O (2.2–6.0 keV). The experiment was performed on the Hall pulsed plasma accelerator at the TPU Nuclear Physics Institute (Tomsk) with ZrD₂ and D₂O targets produced by the magnetron sputtering of zirconium in a deuterium environment and heavy water freezing-out on a copper support, respectively. A χ ² analysis of the dependence of the neutron yields and astrophysical S-factors for the dd reaction on the deuteron collision energy E revealed that the upper bounds of the electron screening potential energy for interacting deuterons in ZrD₂ and D₂O and of the astrophysical S-factors at the deuteron collision energy E = 0 were U _e (ZrD₂) < 30 eV, U _e (D₂O) < 25 eV, S(0) = (57.2 ± 3.9) keV · b (ZrD₂), S(0) = (58.6 ± 3.6) keV · b (D₂O) at the 90% confidence level.