Bonding of nitrogen atoms on Cu(001) surfaces: A cluster approach

A study of the chemisorption of nitrogen atoms on a copper surface has been performed, based on an analysis of the electronic structure of the Cu₅N cluster obtained from self-consistent-field Xα scattered-wave calculations. Our calculations show that the chemisorption of nitrogen on Cu(001) surfaces induces peaks below and above the Cu d-band region in the total density of states curve. The bonding orbitals formed between the N 2p and the Cu valence orbitals are generally found near the bottom of the Cu d-band region, while the antibonding orbitals formed between the N 2p and Cu orbitals are found to lie above the Cu d-band region. These hybridized orbitals involving the N 2p orbital gave a satisfactory interpretation of the adsorbate-induced structure reported in N/Cu(001) ultraviolet photoemission (UPS) studies. In addition, the separate contributions of the N 2p⊥ and 2p∥ states to the total density of states curve of the Cu₅N cluster are given. This information may be useful in interpreting angleresolved UPS data.     

Decay spectroscopy of neutron-rich nuclei with A ≃ 100

We review structure data obtained by decay spectroscopy of neutron-rich nuclei of mass close to 100. Emphasis is put on the contribution of experiments at IGISOL in the nineties. They confirmed the earlier postulated shape coexistence in the fast shape-transition region between N = 58 (spherical ground states and low collectivity) and N = 60 (strong axial deformation). A detailed spectroscopic study of the A = 99 chain established the upper-Z limit of the N = 56 shell closure region with ⁹⁹Nb, owing to striking similarities with ⁹⁷Y. A consequence of the N = 56 closure is that the s _1/2 odd-neutron becomes the ground state of the most neutron-rich N = 57 isotones, starting with ⁹⁹Mo, instead of the degenerated d _5/2 and g _7/2 subshells familiar in the tin region. Consequences on the change of spin on astrophysical r-process calculations are briefly discussed. Finally, we say a few words about neutron-rich rhodium and palladium isotopes near the neutron midshell where regular and intruder states coexist very close to each other.     

Enhanced nonlinear double excitation of He in intense extreme ultraviolet laser fields

Nonlinear, three-photon double excitation of He in intense extreme ultraviolet free-electron laser fields (～24.1 eV, ～5 TW/cm2) is presented. Resonances to the doubly excited states converging to the He+ N=3 level are revealed by the shot-by-shot photoelectron spectroscopy and identified by theoretical calculations based on the time-dependent Schr?dinger equation for the two-electron atom under a laser field. It is shown that the three-photon double excitation is enhanced by intermediate Rydberg states below the first ionization threshold, giving a greater contribution to the photoionization yields than the two-photon process by more than 1 order of magnitude.     

Columnar-to-disk structural transition in nanoscale (SiO2)N clusters

Extensive large-scale global optimizations refined by ab initio calculations are used to propose (SiO2)N N = 14-27 ground states. For N < 23 clusters are columnar and show N-odd-N-even stability, energetically and electronically. At N = 23 a columnar-to-disk structural transition occurs reminiscent of that observed for SiN. These transitions differ in nature but have the same basis, linking the nanostructural behavior of an element (Si) and its oxide (SiO2). Considering the impact of devices based on the nanoscale manipulation of the result is of potential technological importance.     

Properties of Above-Barrier Electronic States in Multi-Barrier structures

In the present work we report the detailed study of the above-barrier electronic states in the multi-barher structures by using the transfer matrix technique. The energy levels and the corresponding wavefunctions are calculated by solving the Schrodinger equation directly. Andy tical analysis is presented confirming the formation of sub band structure, similar to that determined by Kronig-Penney model. Each subband contains N energy states with N being the number of periods in the structure. Furthermore, our calculations demonstrate that in each subband there is one energy state whose wavefunction is always localized in the barrier regions, while others remain partly localized in general. These localized states satisfy the constructive condition k_bb = nπ in consistence with experiments, where kb is the wave vector in the barrier region, b is the barrier width, and n is an integer.     

Shell-model studies of the N=14 and 16 shell closures in neutron-rich nuclei

Shell-model studies on the N =14 and 16 shell closures in neutron-rich Be, C, O and Ne isotopes are presented. We calculate, with the WBT interaction, the excited states in these nuclei. The calculations agree with recent experiment data. Excited energies and B(E2) values are displayed to discuss the shell closures. Our results support the N =16 shell closure in these isotopes, while indicating a disappearance of N =14 shell closure in Be and C isotopes.     

Shell-model studies of the N=14 and 16 shell closures in neutron-rich nuclei

Shell-model studies on the N=14 and 16 shell closures in neutron-rich Be, C, O and Ne isotopes are presented. We calculate, with the WBT interaction, the excited states in these nuclei. The calculations agree with recent experiment data. Excited energies and B(E2) values are displayed to discuss the shell closures. Our results support the N=16 shell closure in these isotopes, while indicating a disappearance of N=14 shell closure in Be and C isotopes.     

Ab initio calculation of photoionization and inelastic photon scattering spectra of He below the N=2 threshold in a dc electric field

We study the Stark effect on doubly excited states of the helium atom below N=2. We present the ab initio photoionization and total inelastic photon scattering cross sections calculated with the method of complex scaling for field strengths F 相似文献   

A new N~* resonance as a hadronic molecular state

We report our recent work on a hadronic molecule state of the K(K)N system with I=1/2 and J~P=1/2~+. We assume that the A(1405) resonance and the scalar mesons, f_0(980), a_0(980), are reproduced as quasi-bound states of (K)N and K(K), respectively. Performing non-relativistic three-body calculations with a variational method for this system, we find a quasibound state of the K(K)N system around 1910 MeV below the three-body breakup threshold. This state corresponds to a new baryon resonance of N~* with J~P = 1/2~+. We find also that this resonance has the cluster structure of the two-body bound states keeping their properties as in the isolated two-particle systems. We also briefly discuss another hadronic molecular state composed by two (K) and one (N), which corresponds to a Ξ~* resonance.     

Proton electric pygmy dipole resonance

The evolution of the low-lying E1 strength in proton-rich nuclei is analyzed in the framework of the self-consistent relativistic Hartree-Bogoliubov model and the relativistic quasiparticle random-phase approximation (RQRPA). Model calculations are performed for a series of N=20 isotones and Z=18 isotopes. For nuclei close to the proton drip line, the occurrence of pronounced dipole peaks is predicted in the low-energy region below 10 MeV excitation energy. From the analysis of the proton and neutron transition densities and the structure of the RQRPA amplitudes, it is shown that these states correspond to the proton pygmy dipole resonance.     

Spectroscopic study of neutron shell closures via nucleon transfer in the near-dripline nucleus 23O

Neutron single particle energies have been measured in 23O using the 22O(d,p)23O*-->22O+n process. The energies of the resonant states have been deduced to be 4.00(2) MeV and 5.30(4) MeV. The first excited state can be assigned to the nu d3/2 single particle state from a comparison with shell model calculations. The measured 4.0 MeV energy difference between the nu s1/2 and nu d3/2 states gives the size of the N=16 shell gap which is in agreement with the recent USD05 ("universal" sd from 2005) shell model calculation, and is large enough to explain the unbound nature of the oxygen isotopes heavier than A=24. The resonance detected at 5.3 MeV can be assigned to a state out of the sd shell model space. Its energy corresponds to a approximately 1.3 MeV sized N=20 shell gap, therefore, the N=20 shell closure disappears at Z=8 in agreement with Monte Carlo shell model calculations using SDPF-M interaction.     

Enhanced quadrupole collectivity at N = 40: the case of neutron-rich Fe isotopes

The transition rates for the 2(1)+ states in (62,64,66)Fe were studied using the recoil distance Doppler-shift technique applied to projectile Coulomb excitation reactions. The deduced E2 strengths illustrate the enhanced collectivity of the neutron-rich Fe isotopes up to N = 40. The results are interpreted using the generalized concept of valence proton symmetry which describes the evolution of nuclear structure around N = 40 as governed by the number of valence protons with respect to Z ≈ 30. The trend of collectivity suggested by the experimental data is described by state-of-the-art shell-model calculations with a new effective interaction developed for the fpgd valence space.     

Coupled channels calculations in the continuum shell model with complicated configurations

A coupled channels method for solving the continuum shell-model equations including complicated configurations is presented. The method ensures the orthogonality between the continuum and the discrete states. The single-particle resonances are treated like bound states. The structure calculations are performed independently of the coupled channels calculations. Wave functions. positions and widths of the resonances as well as the direct reaction part and the cross sections are obtained. The method allows the elimination of spurious states arising from the c.m. motion. Numerical examples are given in order to check the model. The ¹⁵N(p, n) reaction is analysed between E_p = 3.75 and 7.5 MeV including 2p–2h configurations.     

Frequency shift of the cesium clock transition due to blackbody radiation

We perform ab initio calculations of the frequency shift induced by a static electric field on the cesium clock hyperfine transition. The calculations are used to find the frequency shifts due to blackbody radiation. Our result [deltanu/E2=-2.26(2)x10(-10) Hz/(V/m)2] is in good agreement with early measurements and ab initio calculations performed in other groups. We present arguments against recent claims that the actual value of the effect might be smaller. The difference (approximately 10%) between ab initio and semiempirical calculations is due to the contribution of the continuum spectrum in the sum over intermediate states.     

Observation of 54Ni: cross-conjugate symmetry in f7/2 mirror energy differences

Gamma decays from excited states up to Jpi=6+ in the N=Z-2 nucleus 54Ni have been identified for the first time. Level energies are compared with those of the isobars 54Co and 54Fe and of the cross-conjugate nuclei of mass A=42. The good but puzzling f7/ cross-conjugate symmetry in mirror and triplet energy differences is analyzed. Shell model calculations reproduce the new data but the necessary nuclear charge-dependent phenomenology is not fully explained by modern nucleon-nucleon potentials.     

Gamow-Teller strengths in the A = 14 multiplet: a challenge to the shell model

A new experimental approach to the famous problem of the anomalously slow Gamow-Teller (GT) transitions in the beta decay of the A=14 multiplet is presented. The GT strength distributions to excited states in 14C and 14O were studied in high-resolution (d,2He) and (3He,t) charge-exchange reactions on 14N. No-core shell-model calculations capable of reproducing the suppression of the beta decays predict a selective excitation of Jpi=2+ states. The experimental confirmation represents a validation of the assumptions about the underlying structure of the 14N ground state wave function. However, the fragmentation of the GT strength over three 2+ final states remains a fundamental issue not explained by the present no-core shell model using a 6homega model space, suggesting possibly the need to include cluster structure in these light nuclei in a consistent way.     

The study of energy bands in nucleus ~(102)Zr

Theoretical calculations of the energy bands in nucleus 102 Zr are carried out by taking the projected shell model approach, which has reproduced the experimental data. In addition, by analyzing band-head energies, corresponding configurations of yrast band, quasi-particle rotational bands and side bands, we have worked out the microscopic formation mechanism of axially symmetric deformation bands: The low-excitation deformation bands are attributed to the high-j intruder states 1g 7/2 and 1h 11/2 in the N=...     

电场作用下S修饰C24N24从CO2/N2混合气体中选择性吸附

在燃烧后气体中选择性捕获CO2,对减缓因CO2浓度过高引发的环境问题具有十分重要的意义。本文采用第一性原理计算的方法,研究了外加电场作用下S修饰C24N24富勒烯对CO2的选择性吸附性能。首先研究了S@C24N24的结构和性质,发现其具有良好的稳定性。其次,研究了无电场时S修饰C24N24富勒烯对CO2的吸附行为,发现其吸附为弱的物理吸附。另外,进一步研究了外加电场作用下S@C24N24对CO2的吸附行为。结果表明,结合距离（CO2与S）和CO2的键角（O=C=O）随电场的增大而减小;当电场增加到0.018 au时,物理吸附转变为化学吸附。关闭电场时,化学吸附又转化为物理吸附。此外,即使在相同的电场条件下,S修饰C24N24富勒烯对N2的吸附也为弱的物理吸附。这表明,通过控制外加电场的开/关,S@C24N24可以从CO2/N2混合气体中选择性捕获/释放CO2,可作为选择性捕获CO2的优良候选材料。     

Detection of the 1pe series of doubly excited helium states below N=2 via the stark effect

The Stark effect on the doubly excited states of helium below the N=2 threshold has been studied by vacuum ultraviolet fluorescence yield spectroscopy. Two new series of states are observed at moderate fields (<10 kV/cm), and assigned to the previously unobserved even 1pe series, and a group of 1De series. The 1Se states are observed indirectly via their mixing with nearby 1 po states. The observations at moderate field contradict theoretical predictions that field strengths about an order of magnitude greater are necessary to observe the Stark effect on He doubly excited states at low quantum numbers.     

Universal properties of a trapped two-component fermi gas at unitarity

We treat the trapped two-component Fermi system, in which unlike fermions interact through a two-body short-range potential having no bound state but an infinite scattering length. By accurately solving the Schr?dinger equation for up to N=6 fermions, we show that no many-body bound states exist other than those bound by the trapping potential, and we demonstrate unique universal properties of the system: Certain excitation frequencies are separated by 2variant Planck's over 2piomega, the wave functions agree with analytical predictions and a virial theorem is fulfilled. Further calculations up to N=30 determine the excitation gap, an experimentally accessible universal quantity, and it agrees with recent predictions based on a density functional approach.