产生医用放射性核素核数据的测量、理论计算与评价

简要介绍已广泛用于临床的^32P,^89Sr,^90Y,^103Pd,^125I,^131I,^137Cs,^153Sm,^186Re,^188Re,^192Ir和具有很大潜在使用可能性的^64Cu,^67Cu,^67Ga,^86Y,^105Rh,^111In,^114mIn,^124I,^149Pm,^166Ho,^169Yb,^177Lu,^211At,^213Bi,^225Ac 26个放射性核素利用反应堆或加速器或衰变的55种不同途径产生的核数据的测量、理论计算及数据可靠性的初步评价,以改善其在诊断和治疗医用中的安全性、有效性和科学性。The nuclear data measurements and preliminary evaluation as well as alculation for established and emerging 26 radionuclides produced in 55 ways by using reactor or accelerator or decay are briefly introduced in order to keep the safety and validity in medical therapeutic applications. The 11 established radionuclides are ^32P,^89Sr,^90Y,^103Pd,^125I,^131I,^137Cs,^153Sm,^186Re,^188Re,^192Ir and the 15 emerging radionuclides are 64Cu,^67Cu,^67Ga,^86Y,^105Rh,^111In,^114mIn,^124I,^149Pm,^166Ho,^169Yb,^177Lu,^211At,^213Bi,^225Ac.     

Investigation of deformed nuclei with a new potential combination

We investigate the alpha-decay half-lives of non-spherical nuclei with the Yukawa potential as the prox- imity potential and an angle-dependent term that accounts for the deformation effects and apply the results to Ho, Tb, Lu, Tin, Ta, Hf, Yb, Re, Ir, Pt, Au, Po, etc. as examples. The comparison with the existing data is encouraging.     

A Simple Theoretical Method to Predict the Hardness of Pure Metal Crystals

Design of superhard bulk materials requires predicting their hardness, challenging current theories for material design. By introducing a concept of condensing force （CF）, it is shown via ab initio calculations for fcc （Ni, Cu, Al, Ir, Rh, Au, Ag, Pd） and hcp Re crystals that materials with larger CF can have greater hardness. Since the calculation of CF is easy, this method might prove a convenient way to evaluate the hardness of newly designed materials.     

First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry,magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

The geometry, electronic structure and magnetic property of the hexagonal AlN(h-AlN) sheet doped by 5d atoms(Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μBfor Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.     

Spectral properties of Ce3+ doped yttrium lanthanum oxide transparent ceramics

Ce3+-doped yttrium lanthanum oxide (Y0.9La0.1)2O3 transparent ceramics is fabricated with nanopowders and sintered in H2 atmosphere. The spectral properties of Ce:(Y0.9La0.1)2O3 transparent ceramics are investigated. There appear two characteristic absorption peaks of Ce3+ ions at 230 nm and 400 nm, separately. It is found that Ce3+ ions can efficiently produce emission at 384 nm from (Y0.9La0.1)2O3 transparent ceramic host, while the emission is completely quenched in Re2O3 (Re=Y, Lu, La) host materials.     

Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Atomistic characterization of chemical element distribution is crucial to understanding the role of alloying elements for strengthening mechanism of superalloy. In the present work, the site preferences of two alloying elements X -Y in γ-Ni of Ni-based superalloy are systematically studied using first-principles calculations with and without spin-polarization. The doping elements X and Y are chosen from the 27 kinds of 3 d, 4 d, 5 d group transition metals(Sc, Ti, V, Cr, Mn, Fe, Co,Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, Pt, Au) and Al. We find that the spin-polarized calculations for Re-Re, Re-Ru, Re-Cr, Ru-Cr show a strong chemical binding affinity between the solute elements and are more consistent with the experimental results. The binding energies of pairs between the 28 elements have an obvious periodicity and are closely related the electronic configuration of the elements. When the d-electrons of the element are close to the half full-shell state, two alloying elements possess attractive binding energies, reflecting the effect of the Hund's rule. The combinations of early transition metals(Sc, Ti, V, Y, Zr, Nb, Hf, Ta) have a repulsive interaction in γ-Ni. These results offer insights into the role of alloying elements for strengthening mechanism of superalloy.     

Description of Properties of Triaxial Superdeformed Bands in Odd-A Lu Isotopes

Properties of the triaxial superdeformed （TSD） bands of odd-A Lu isotopes are investigated systematically within the supersymmetry scheme including many-body interactions and a perturbation possessing the S0（5） （or SU（5）） symmetry on the rotational symmetry. Quantitatively good results of the γ-ray energies, the dynamical moments of inertia and the spin of the TSD bands in odd-A Lu isotopes are obtained. The calculation shows that the competition between the pairing and anti-pairing effects exists in these TSD bands. Meanwhile, the SU（3） symmetry in TSD bands are broken more seriously than in superdeformed （SD） bands.     

First-principles study on the structure,electronic and magnetic properties of HoSin （n=1-12, 20） clusters

The structure, electronic and magnetic properties of HoSin（n= 1 - 12, 20） clusters have been widely investigated by first-principles calculation method based on density flmctional theory （DFT）. From our calculation results, we find that for HoSin（n=1- 12） clusters except n = 7.10, the most stable structures are a replacement of Si atom in the corresponding pure Sin＋1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin（n = 2, 5, 8, 11） clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin （n = 1 - 12, 20） clusters mainly comes from of electron of tto, and never quenches.     

Defect properties of CuCrO₂:A density functional theory calculation

Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.     

Defect properties of CuCrO2: A density functional theory calculation

Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.     

Electron states of ultrathin Pd and Cu films on (001)Ag

We present the results of a theoretical calculation of the electronic structure of a monolayer of Pd and Cu deposited on the (001) surface of Ag. The adsorbate atoms are placed in a central site with the same lateral periodicity as a parallel plane of the substrate. The method of calculation is a parametrized LCAO with hopping integrals determined through a fit to bulk data. Charge transfer effects are taken approximately into account by assuming the intraatomic parameters to vary as the valence orbital ionization potentials. Energy bands and local densities of states are given and the nature and location of the adsorbate states are discussed. The results are compared with the experimental data: good agreement is found for the Pd on Ag system. For Cu on Ag we find that our assumptions do not explain the photoemission data and suggest that some clustering of Cu atoms occurs during the deposition.     

Characterization of copper-exchanged Na-A,X and Y zeolites with X-ray photoelectron spectroscopy and transmission electron microscopy

Copper-exchanged sodium- A, X and Y zeolites have been characterized with X-ray photoelectron Spectroscopy (XPS), with supporting electron microscopy and X-ray diffraction measurements. Under reducing conditions (CO, H₂, 250–450° C), four distinct chemical states of copper have been identified. These are intrazeolite Cu(II), Cu(I) and 1 nm metal clusters, and externally segregated copper metal crystallites. We report spectroscopic data for both the Cu 2p_{$\text{3}\text{2}$} and Auger L₃M_4,5M_4,5 lines. Whereas Cu(II) and metallic copper crystallites have normal spectroscopic parameters, Cu(I) and 1 nm Cu clusters in the reduced zeolites lie in new areas of the two-dimensional chemical state plot.The reduction sequence of Cu(II), Cu(I), Cu clusters and Cu crystallites is different on the A zeolite compared with X and Y. One nm metal clusters are identified as an intermediate phase on the A with transmission electron microscopy (TEM) and XPS prior to external diffusion and crystallite formation. The ease of formation of the cluster intermediate in the A zeolite may be a consequence of the larger diffusion barrier imposed by the 0.42nm supercage aperture compared with the 0.74nm aperture in the X and Y zeolites.     

Relativistic calculations of electron-impact ionization for highly charged hydrogen-like ions

Electron-impact ionization cross-sections and rate coefficients of the 1s ground state for H-like C, O, Mg, Ar, Fe, Cu, As, Kr, Y, Mo ions with incident electron energies up to 15 times the ionization threshold energy have been systematically calculated by the relativistic distorted-wave Born exchange (DWBE) approximation. The comparison of the result with the experimental data, other theoretical calculations and recommended values shows the very good agreement. The influence from relativistic and the lowest order QED effect in the calculation is discussed. The calculated ionization cross-sections are fitted by empirical formulas. These fits can be readily integrated over a relativistic Maxwellian electron distribution function to obtain rate coefficient for plasma modeling.     

Eine modellnahe Ausgleichsfunktion für die radiometrische Insulinbestimmung durch Rücktitration freier Antikörper

In the radiometric estimation of insulin with ¹²⁵I insulin radioreagent first an equilibrium is established between insulin antibodies and insulin of the test samples. Thereafter ¹²⁵I insulin binds to free antibodies in a kinetically controlled reaction. The bound activity may be fitted to the equations of this model without contradictions. But they were proved to be not useful for practical data evaluation. A modelnear equations is given, the three parameter of which may be estimated by iterative nonlinear regression analysis without complications.     

Observation of complete- and incomplete-fusion components in <Superscript>159</Superscript>Tb , <Superscript>169</Superscript>Tm ( <Superscript>16</Superscript>O,x) reactions: Measurement and analysis of forward recoil ranges at E/A ≈ 5-6 MeV

With a view to study complete- and incomplete-fusion components in ¹⁵⁹Tb , ¹⁶⁹Tm ( ¹⁶O , x reactions, experiments have been carried out at the Inter-University Accelerator Center, New Delhi, India using the 15UD Pelletron accelerator facilities. The forward mean recoil ranges for some radio-nuclides; ^168m Lu , ¹⁶⁷Lu , ¹⁶⁷Yb , ¹⁶⁶Tm produced in the ¹⁶O$ + $¹⁵⁹Tb system at ≈ 90 MeV, and ¹⁷⁹Re , ¹⁷⁷Re , ¹⁷⁷W , ¹⁷⁸Ta and ¹⁷⁷Hf produced in the ¹⁶O$ + $¹⁶⁹Tm system at ≈ 87 MeV have been measured. The recoil-catcher activation technique followed by off-line γ -spectrometry has been employed in the present work. The analysis of forward mean ranges for different radio-nuclides has been done in the framework of the degree of linear momentum transfer from projectile to target nucleus by adopting break-up fusion model considerations. Different complete- and incomplete-fusion components, which may be attributed to the fusion of ¹⁶O and/or ¹²C and ⁸Be transfer from the ¹⁶O projectile to the target nucleus have been observed. An attempt has also been made to separate out the relative percentage contributions of complete- and incomplete-fusion components using experimentally measured forward recoil ranges. The complete-fusion contributions deduced from recoil range distribution are found to be consistent with the prediction of the theoretical model code PACE. The analysis of data indicates the complete- and incomplete-fusion competition for both the systems at the given energies.     

YNi4Cu: XPS measurements and electronic structure calculation

The valence band and the core levels of the YNi₄Cu compound are studied using the X-ray photoemission spectroscopy. The valence band is compared with the theoretical calculation by the spin-polarized Tight Binding Linear Muffin Tin Orbital method. The dominance of the Ni 3d and Cu 3d states down to 5 eV below the Fermi level is found. The modification of the bands’ widths and positions can be well explained by the d–d repulsion model. The Ni 2p and Y 3d peaks resemble the results for pure metals.     

ESR in GdxRe1-xAl2 (Re=La, Lu, Y) - the experimental and the theoretical studies

The ESR measurements in Gd_xRe_1-xAl₂ (Re=La, Lu, Y) in high concentration range are presented. The theoretical analysis of ESR data in the whole concentration range x ε (0,1), which explains consistently the observed positive g shifts in unbottlenecked region and negative g shifts in bottlenecked region exhibits unambigously the d-character of band electrons in these compounds.     

Electric field gradient in pure hexagonal transition metals

Using a general calculation of the nuclear quadrupole interaction in non-cubic metals which was presented in a previous paper, this article gives an interpretation of experimental data dealing with signs and temperature dependence of the electric field gradient in 3d(Sc, Ti), 4d(Y, Zr, Tc, Ru) and 5d (Hf, Re, Os) transition hexagonal close-packed metals.     

Coupling of the B1g phonon to the antinodal electronic states of Bi2Sr2Ca0.92Y0.08Cu2O8+delta

Angle-resolved photoemission spectroscopy on optimally doped Bi(2)Sr(2)Ca(0.92)Y(0.08)Cu(2)O(8+delta) uncovers a coupling of the electronic bands to a 40 meV mode in an extended k-space region away from the nodal direction, leading to a new interpretation of the strong renormalization of the electronic structure seen in Bi2212. Phenomenological agreements with neutron and Raman experiments suggest that this mode is the B(1g) oxygen bond-buckling phonon. A theoretical calculation based on this assignment reproduces the electronic renormalization seen in the data.