Structure and stability of small zinc oxide clusters

The structure and stability of small neutral and positively charged zinc oxide (ZnO) _n clusters (n = 2−9) have been studied within the density functional theory. For n ≤ 7, the most stable clusters are shown to be flat rings; for n = 8, 9, the clusters are mainly three-dimensional cage structures. The energies and main channels of fragmentation of the clusters have been determined. It has been found that the fragmentation of the charged clusters with n > 6 occurs predominantly with formation of a (ZnO)₄⁺ ion, which explains the available mass spectrometric data on ionization of the zinc oxide clusters by electron impact.     

Fragmentation of neutral Cn clusters (n = 9): experimental and theoretical investigations

We report on experimental and theoretical efforts designed to understand the fragmentation of small carbon clusters. Experimentally, a new detection system for high velocity fragments has been recently developed allowing the fragmentation of high velocity clusters to be totally recorded [1]. Results for the branching ratios of deexcitation of C₅ and C₉ formed by electron capture in high velocity collisions are presented. Theoretically, the dissociation dynamics of C₅ has been investigated using a kinematical model based on the statistical theory of Weisskopf. In this model various structural quantities (geometries, dissociation energies, harmonic frequencies), are required for both the parent cluster and the fragments. They have been calculated within DFT and coupled-cluster formalisms for C_n up to n = 9. In all cases, a strong correlation between measured branching ratios and calculated dissociation energies is observed.     

Cross effect of Coulomb correlation and hybridization in the occurrence of ferromagnetism in two shifted band transition metals

In this work we discuss the occurrence of ferromagnetism in transition-like metals. The metal is represented by two hybridized (V) and shifted (epsilon_s) bands one of which includes Hubbard correlation whereas the other is uncorrelated. The starting point is to transform the original Hamiltonian into an effective one. Only one site retains the full correlation (U) while in the others the correlations are represented by an effective field, the self-energy (single-site approximation). This field is self-consistently determined by imposing the translational invariance of the problem. Thereby one gets an exchange split quasi-particle density of states and then an electron-spin polarization for some values of the parameters (U,V, α, epsilon_s), α being the ratio of the effective masses of the two bands and of the occupation number n.     

Plasma waves in a nonideal plasma

This paper shows how the concepts commonly used for a Debye plasma—Landau damping, collisional damping, short-range and long-range collisions, and plasma waves—must be revised to describe a nonideal electron-ion plasma. The degrees of freedom of a nonideal plasma are divided into collective and individual. The increase and saturation of the fraction of collective degrees of freedom as the coupling constant increases is discussed. The Tatarskii approach for a system of coupled oscillators makes it possible to model the collective degrees of freedom of a nonideal plasma by a set of Langevin oscillators in a thermostat. The correlation energy and the energy of the plasma waves are found. The concepts developed here made it possible to determine the dispersion of the plasma waves and their damping. The effect of damping on the discrepancy between the position of the maximum of the dynamic structure factor and the real part of the solution of the dispersion equation is considered. The effective collision frequency of the individual degrees of freedom (the electrons) is estimated, taking into account both short-range pairwise scattering and scattering at plasma waves. Zh. éksp. Teor. Fiz. 113, 880–896 (March 1998)     

Dynamic-mechanical and nuclear magnetic resonance study of relaxation processes in ultra-high molecular weight polyethylene fibres

The relaxation processes (α, β, and γ) in UHMW PE fibres drawn to different draw ratios λ have been studied by dynamic-mechanical and nuclear magnetic resonance methods. The temperature dependences of tensile loss moduli E″ and spin-lattice relaxation times T ₁ have been analyzed assuming distribution of correlation times τ according to the Davidson—Cole function. The activation energies E _a and parameters ε characterizing widths of distribution, and asymptotic value τ ₀ for correlation times have been determined from experimental data for low-temperature γ-process and for high-temperature α-process. A weak β-process has been found by dynamic-mechanical method and quantitative analysis was made only for fibres with λ = 9. The temperature dependences of second moment M ₂ of the broad-line NMR spectra have been analyzed according to the Gutowsky—Pake formula, which includes only a single correlation time τ _c without distribution. In this case the activation energies E _a and values of τ ₀ have been determined.     

Cross sections for ionization and ionic fragmentation of pyrimidine molecules by electron collisions

The electron impact mass spectroscopy and the total ion collection measurements were used to investigate the ionization and ionic fragmentation of the pyrimidine, C₄H₄N₂, molecules in the gas phase. The cation mass spectra were measured in the 10−85 amu range and the observed mass peaks assigned to corresponding ionic fragments. The most abundant cation in the mass spectra is the parent cation, C₄H₄N \hbox{₂⁺_{\mathrm{2}}^{\mathrm{+}}} + 2 , at 80 amu. The appearance energies of the ionic fragments were determined and the possible fragmentation processes are discussed. The electron impact absolute total and partial ionization cross sections in pyrimidine were obtained over the energy range from the respective ionization thresholds up to 150 eV.     

Optoacoustic cross-section measurements for ir pulses: CO2 laser absorption by CF3I

The pulsed optoacoustic method is studied to measure absolute infrared multiphoton absorption cross sections. The influence of the thermalisation by the walls of the cell is shown to be very important at low pressure. This influence is analysed both experimentally and theoretically by solving the coupled diffusion and relaxation equations for vibrational and translational energies. The sensitivity of the method is limited by a spurious pressure signal present even with non-absorbing gases. This parasitic signal is attributed to an absorption located on the inner surface of the windows of the cell. For instance, using KCl windows, the observed spurious signal corresponds to about 10⁻⁴ of the total laser energy, transmitted from the windows to the gas. This proportion is independent on the energy fluence. Taking care of these limitations, we have measured the absorption cross section of CF₃I at the different wavelengths of the (001–020) transitions of the CO₂ laser. The typical energy fluences in these experiments were varied from 10⁻³ to 1J/cm². To be in collision free conditions, the CF₃I pressure was made equal to 0.2 Torr.     

Comparative study on the structure and properties of small C<Subscript>n</Subscript> and NaC<Subscript>n</Subscript> clusters

The structures, binding energies, and electronic properties of C_n and NaC_n (n=2–12) clusters have been systematically investigated using density functional theory (DFT). A number of previously undiscovered isomers of NaC_n clusters are reported, including fan-like, linear and three-dimensional structures. Moreover, NaC_n clusters with even n are found to be more stable than those with odd n, in contrast with the case of C_n clusters.     

C60+的碰撞解离研究

在复旦大学加速器实验室的30keV同位素分离器上,利用911A离子源对C₆₀⁺与电子碰撞引起解离进行了研究。测量了解离碎片的质量分布,发现碎片以偶数个碳原子形式存在,同时碎片强度呈指数分布。实验结果表明,由电子引起的解离与较高能量(～300keV)的原子碰撞解离有相似之处。 关键词：     

An ab initio study of the electronic and geometric structures of SimCn + cationic nanoclusters

The theoretical formalism of local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of Si_mC_n⁺ (1≤m, n ≤4) cationic clusters. An all electron 6-311++G^** basis set has been used and complete geometry optimizations of different possible structures for a specific cluster have been carried out. Binding energies, relative energies, fragmentation energies, vibrational frequencies, and adiabatic ionization potentials of the optimized clusters have been investigated and reported in detail. Results have been compared with other experimental and theoretical results available in the literature.     

Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> clusters

Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO) _n (n = 1–8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n⩾4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO)₄ and Ag(MgO)₆ are the most stable among studied clusters. Supported by the Startup Fund of High-level Personal for Shihezi University (Grant No. RCZX200747)     

Cluster–surface interaction studied by time-resolved two-photon photoemission

n ⁺ clusters (n=2-9)deposited onto highly oriented pyrolytic graphite (HOPG) substrates at liquid nitrogen temperatures. The deposition was carried out with variable kinetic energies of the clusters. Clusters deposited with high kinetic energy (up to 60 eV/cluster) become fragmented upon impact. For low deposition energies (1–4 eV/cluster) the size dependence of the photoelectron spectra reveals a pronounced odd/even effect, which is well known for gas phase silver clusters. This indicates that the soft deposited clusters retain their size and identity on the sample. The phase of the odd/even effect suggests that transient negatively charged cluster ions serve as an intermediate step in the two-photon photoemission process. The lifetime of the anions rises with cluster size. This is attributed to an increasing electronic density of states for larger clusters. Received: 26 October 1998 / Revised version: 16 December 1998     

Stark broadening and shift measurements of two doubly excited NI multiplets

Experimental Stark-broadening studies of two selected doubly excited NI multiplets from the infrared wavelength range are presented. One of them is very sensitive to interactions with charged particles in plasmas and the other exhibits — at the same plasma conditions — only very small broadening and shift. A high current wall-stabilized arc operated in helium with admixture of nitrogen and hydrogen was applied as the excitation source. The radiation of the plasma was detected by applying a grating spectrometer equipped with a CCD detector. Measurements were performed at electron densities of the plasma between 3×10¹⁵ and 7×10¹⁵ cm^-3, corresponding to temperatures from the range 8000–10500 K. Electron impact widths (w_e) and shifts (d_e) of fine structure components of these multiplets were determined. The evaluated Stark broadening parameters (w_e, d_e) are compared with other experimental data and with calculated Stark effect constants.     

Gibbs Distributions for Random Partitions Generated by a Fragmentation Process

In this paper we study random partitions of {1,…,n} where every cluster of size j can be in any of w _j possible internal states. The Gibbs (n,k,w) distribution is obtained by sampling uniformly among such partitions with k clusters. We provide conditions on the weight sequence w allowing construction of a partition valued random process where at step k the state has the Gibbs (n,k,w) distribution, so the partition is subject to irreversible fragmentation as time evolves. For a particular one-parameter family of weight sequences w _j , the time-reversed process is the discrete Marcus–Lushnikov coalescent process with affine collision rate K _i,j = a+b(i+j) for some real numbers a and b. Under further restrictions on a and b, the fragmentation process can be realized by conditioning a Galton–Watson tree with suitable offspring distribution to have n nodes, and cutting the edges of this tree by random sampling of edges without replacement, to partition the tree into a collection of subtrees. Suitable offspring distributions include the binomial, negative binomial and Poisson distributions. Research supported in part by N.S.F. Grant DMS-0405779.     

Extremely slow intramolecular vibrational redistribution: Direct observation by time-resolved raman spectroscopy in trifluoropropyne

We have studied the dynamics of intramolecular vibrational redistribution (IVR) from the initially excited mode v₁ ≈ 3330 cm⁻¹ (acetylene-type H-C bond) in H-C≡C-CF₃ molecules in the gaseous phase by means of anti-Stokes spontaneous Raman scattering. The time constant of this process is estimated as 2.3 ns—this is the slowest IVR time reported so far for the room-temperature gases. It is suggested that so long IVR time with respect to the other propyne derivatives can be explained by a larger defect, in this case, of the Fermi resonance of v₁ with v₂ + 2v₇—the most probable doorway state leading to IVR from v₁ to the bath of all vibrational-rotational states with the close energies. In addition, it is shown that the observed dynamics is in agreement with a theoretical model assuming strong vibrational-rotational mixing.     

An explanation of the beam dump experiment

The production of prompt neutrinos in the beam dump experiment is explained in a cluster model, by postulating the emission of strange clusters in hadron collisions, besides the usual non-strange clusters. The low mass strange clusters can decay only by the weak interaction. The leptonic and semi-leptonic decay modes of these clusters give rise to prompt neutrinos. A prediction of the model is that the ratios <v _e>/π ⁺ at PS energies would be the same as SPS energies.     

Excited states of muonic helium hydride ions and their possible impact on muon reactivation

Several previously unknown resonances of the μtμ helium hydride ion have been identified using a variational procedure. It is suggested that these resonances may form in αμ(1s)-TD(T₂) scattering, for centre of mass collision energies in the range 8–10 keV. If the molecular complex [(αtμ)*dee]* is formed in a dissociative state (with respect to the α tμ-d coordinate), the dissociation energy may in part be transferred to the muonic degrees of freedom, opening the exit channel [(αtμ)*dee]* → tμ + α e + T, effectively amounting to muon transfer from α to t. We present a theoretical formulation of this novel and hypothetical mechanism for muon reactivation together with a numerical calculation of its cross-section for a special case. This revised version was published online in August 2006 with corrections to the Cover Date.