Structures and energetics of carbon bridged C 60 clusters

The structures and energetics of carbon bridged C₆₀ clusters (C ₆₀ ) _n C_m have been studied by simulated annealing technique within the tight-binding molecular-dynamics. The “sp² addition” ball-and-chain dimers exhibit odd-even alternations over the number of chain atoms, with the dimers containing even chain atoms more stable against dissociation than their immediate neighbors containing odd chain atoms. In addition to the usual “sp² addition” dimers, a pentagon-linked C₁₂₁ isomer and a hexagon-linked C₁₂₂ isomer are also found to be stable. Based on our tight-binding calculations, trimers and larger clusters can be simply regarded as being made up of independent or weakly interacting dimers, if the C-C₆₀ joints on a single cage are not too close to each other. Large C₆₀ clusters connected by chains each containing only one or two carbon atoms have similar stability to that of constituent dimers, indicating the possibility to form stable C₆₀-carbon polymers. Received 17 January 2001 and Received in final form 26 February 2001     

Surface coverage studies of the icosahedron by Li using density based molecular dynamics

Density based molecular dynamics has been used to investigate the ground state structures of heterogeneous binary clusters Al₁₃Li_n, n = 1, 2, 3, 4, 10, 19, 20, 21. Some of these structures have also been investigated by full Kohn-Sham based calculations. Our earlier investigations have shown that in the Al-Li cluster, the ground state configurations are the ones where the Al atoms form a core around which the Li atoms form a “cage”. In the present work, we have chosen the well-known Al₁₃ icosahedron as the surface over which we study the evolution of the surface coverage as the number of Li atoms increases. On the basis of the earlier work, we expect that the Al₁₃Li₂₀ cluster would be the most stable and indeed our simulations do yield such a novel fivefold symmetric stable structure formed out of purely metal atoms. This icosahedral substrate is also used to study the coverage of the aluminum surface by lithium atoms. For a small number of Li atoms, these studies suggest that the Li-Li dimerisation is not particularly favored. Received: 24 October 1997 / Revised: 7 April 1998 / Accepted: 29 June 1998     

Ordered orthorhombic phases of titanium monoxide

Symmetry analysis is carried out for the ordered phases of cubic monoxide TiO_y with relative oxygen contents y<1 and y>1. It is established that a partially ordered orthorhombic phase (space group Immm)—a derivative of the orthorhombic M₃X₂□ superstructure (at y<1.0) or the inverse superstructure M₂■X₃ (at y>1)—may arise in TiO_y. The distribution of Ti and O atoms, oxygen vacancies □, and titanium vacancies ■ in unit cells of the orthorhombic ordered phases is determined. The phases are formed through the order-disorder transition channel along two rays of a non-Lifshitz star {k ₄}, and the ordering proceeds as a first-order phase transition. The distribution functions of Ti atoms over the sites of metallic and O atoms over the sites of nonmetallic sublattices are calculated for the orthorhombic superstructures of cubic titanium monoxide TiO_y.     

Magnetic structure and anisotropy of YFe 6 Ga 6 and HoFe 6 Ga 6

The magnetic structure of RFe₆Ga₆ intermetallic compounds with R = Y, Ho have been determined by neutron powder diffraction, ⁵⁷Fe M?ssbauer spectroscopy, AC susceptibility, TGA (Thermo-Gravimetric Analysis) and magnetization measurements. Both compounds crystallize in the tetragonal ThMn₁₂ structure (space group I4/mmm) with the magnetic structure of YFe₆Ga₆ consisting of a simple ferromagnetic alignment of Fe moments in the basal plane with a Curie temperature of 475(5) K. Gallium atoms are found to fully occupy the 8i site, with Fe and Ga atoms equally distributed over the 8j site, whilst Fe atoms fully occupy the 8f site. The average Fe moments are 1.68(10) and 1.46(10) at 15 and 293 K, respectively. The average room temperature Fe magnetic moments determined by neutron diffraction are in overall agreement with the average Fe moment deduced from M?ssbauer spectroscopy and bulk magnetization measurements on this compound. The magnetic anisotropy of the compound HoFe₆Ga₆ is also planar in the temperature range 6-290 K, with Ho magnetic moments of 9.28(20) and 2.50(20) at 6 K and 290 K, respectively, coupled anti-ferromagnetically to the Fe sublattice and a Curie temperature of 460(10) K. The magneto-crystalline anisotropies of both compounds are comparable at low temperatures. Received 8 March 2001 and Received in final form 18 June 2001     

The Pauli energy grows exponentially with the electronic localisation

We investigate the Pauli energy in atoms and molecules as a measure of electron localisation. Our results indicate that the Pauli energy has an exponential dependence on the number of localised electrons. This relationship yields to a kinetic energy density expression that depends on the electron density ρ(r) and the pair density ρ₂(r, r′). The proposed equation shows certain advantages over a similar orbital-free kinetic energy functional recently proposed by Delle Site and co-workers. The methodology introduced here is a novel approach for exploring electronic quantities with a partition scheme that might be useful for research in density functional theory.     

Cross-section for collisions of ultracold Li with Na

In a magneto-optical trap (MOT) we are able to simultaneously trap and cool ⁷Li and Na. We investigated the loading behavior of the cloud of Li atoms in presence of the overlapped cloud of cold Na atoms, and, by blocking the weak repumping beam for Na, compared it with the loading curve for Li atoms only. Out of these loading curves we calculated the collision cross-section of Na on Li to be 10^-11 cm ³ /s. Received 11 January 2002 / Received in final form 5 April 2002 Published online 24 September 2002     

Production of heavy atomic clusters upon interaction of laser radiation with matter

The results of an investigation of the formation of Pb, Th, and U clusters over a broad range of numbers of atoms (from a few atoms to macroparticles) upon interaction of high-power pulsed laser radiation with matter are presented. Clusters of fissionable elements are studied for the first time. A setup for determining the yield of clusters and the number of atoms in them, which is based on the use of several different methods (laser resonance fluorescence, time-of-flight measurements, and counting the number of tracks of fission fragments from the cluster nuclei), is described. The dependence of the yield of clusters with various numbers of atoms on the conditions for their formation is discussed. Zh. éksp. Teor. Fiz. 112, 78–88 (July 1997)     

Radiation-stimulated diffusion in solids

Irradiation of solids produces a microscopic nonequilibrium state in which the vibrational energy distribution function of the atoms deviates from the thermodynamically equilibrium function. Expressions are obtained for the nonequilibrium distribution function and for the frequencies of activational transitions of atoms out of a potential well. It is shown that the radiation stimulation of diffusion processes involves a deviation of the temperature dependences of the frequencies of transitions of the atoms out of positions of equilibrium from the Arrhenius law. Under subthreshold irradiation conditions the rate of diffusion processes is higher for atoms whose vibrations thermalize over long times and depends linearly on the irradiation intensity. Under above-threshold irradiation conditions the characteristics of cascade regions in solids — their sizes and the vibrational excitation energy of the atoms — can be determined by comparing the computed and experimental temperature dependences of the diffusion coefficient. Zh. Tekh. Fiz. 68, 67–72 (August 1998)     

Electronic and geometric properties of alkali-C60 molecules

First-principle electronic structure calculations are carried out for M_xC ₆₀ ^q , where M = Li, Na, K and ( x , q ) = (1, 0),(1,±1),(2, 0),(3, - 1),(6, 0),(6, - 1),(12, 0) using the local density functional. The electric dipole moment for MC₆₀ agrees with the experimental results. The calculated Mulliken charge indicates that the bonding of the alkali atom with C₆₀ is mostly ionic except for lithium. The alkali atom prefers to make many bonds with the carbon atoms rather than a single bond with the neighbor carbon atom. The calculated adsorption energy suggest that the metal-metal bonding of sodiums and potassiums on C₆₀ arises for more than the six valence electrons in the alkali atoms. The lithium-lithium bond is, on the other hand, not appeared for x ? 12. The difference in the most stable geometry between lithiums and the other alkali atoms on C₆₀ comes from the covalent character of the lithium-carbon bond.     

An intense, slow and cold beam of metastable Ne(3s) 3 P 2 atoms

We employ laser cooling to intensify and cool an atomic beam of metastable Ne(3 s) atoms. Using several collimators, a slower and a compressor we achieve a ²⁰Ne^* flux of 6×10 ¹⁰ atoms/s in an 0.7 mm diameter beam traveling at 100 m/s, and having longitudinal and transverse temperatures of 25 mK and 300μK, respectively. This constitutes the highest flux in a concentrated beam achieved to date with metastable rare gas atoms. We characterize the action of the various cooling stages in terms of their influence on the flux, diameter and divergence of the atomic beam. The brightness and brilliance achieved are 2.1 ×10 ²¹ s^-1m^-2sr^-1 and 5.0 ×10 ²² s^-1m^-2sr^-1, respectively, comparable to the highest values reported for alkali-metal beams. Bright beams of the ²¹Ne and ²²Ne isotopes have also been created. Received 22 June 2001     

Density of electron states near surfaces of layered copper oxides

Abstract

The electron structure of the semi infinite CuO₂ layer has been calculated to understand peculiarities of the layered oxides surfaces. All computations have been performed by means of the Green function method along with the simple tight-binding model. Fourier transforms of the Green functions were derived analytically. The potential at the atoms nearest to the boundary was directed to infinity. This formal maneuver led to dividing the ideal CuO₂ layer into two semi infinite layers. The density of states near the surface has been obtained by integrating the imaginary part of the diagonal element of the Green function over the wave vector. It has been shown that the charge on the surface Cu atoms is greater than on the bulk one. Changes of the density of states via the energy and the distance from the surface have been obtained.     

Magnetization of optically polarized gas atoms by an optical pulse train

The properties of the density matrix and the multipole moments arising in oriented and aligned atoms with zero nuclear spin through the interaction with strong resonant ultrashort pulses with wave vector k ₀ and circular or linear polarization have been found. Calculations have been made for the time-dependent light-induced magnetization μ(t′) of a gas of pre-oriented and prealigned atoms following the passage of a weak resonant elliptically polarized pulse with frequency ω and wave vector k collinear with k ₀. It is shown that for oriented atoms, μ(t′) is an even function of the detuning from resonance, ω-ω _ba, and can be split into two terms whose directions are a consequence of symmetry and are determined by the vectors k ₀ and k as well as by the direction of rotation of the electric fields corresponding to the pulses. For aligned atoms the vector μ(t′) is collinear with k, and the first term is an even function of ω-ω _ba. However, the second term is an odd function of ω-ω _ba and reverses direction when the sign of ω-ω _ba changes, as well as when the orientation of the axes of the polarization ellipse is changed. It is shown that if a series of weak linearly polarized pulses pass through the gas, the light-induced magnetization of the oriented and aligned gas atoms can be decomposed into three factors: the first determines the direction and is a consequence of the symmetry; the second (with the dimensions of magnetic moment) depends on the characteristics of the resonant transitions; and the third is a universal function of t′ and ω-ω _ba that does not depend on the underlying characteristics of the resonant transition. These vector factors and the universal functions are in principle different for oriented and aligned atoms. Zh. éksp. Teor. Fiz. 111, 63–92 (January 1997)     

Spin polarization of helium 23 S 1 atoms in a Na-He gas-discharge plasma with optically oriented sodium atoms

The polarization of helium 2³ S ₁ atoms is achieved by collisional processes involving optically oriented sodium atoms in a Na-He gas-discharge plasma, and the conditions for observing the signal of the magnetic resonance excited by the 2³ S ₁ state of the He atoms are investigated. Zh. Tekh. Fiz. 67, 131–133 (June 1997)     

The role of the polarization mechanism for emission of radiation by atoms over a broad photon frequency range

This paper develops an effective method for calculating the bremsstrahlung cross section with allowance for the polarization mechanism. We calculate the cross section of bremsstrahlung produced in the scattering of electrons and positrons by H and Kr atoms. We also demonstrate the important role of polarization bremsstrahlung in the formation of the total emission spectrum over the entire frequency range. Zh. éksp. Teor. Fiz. 114, 458–473 (August 1998)     

Feasibility of covalent quasicrystals

An algorithm for constructing a quasicrystalline structure based on atoms with tetrahederal coordination of covalent atomic bonds (the typical coordination for group IV atoms) is proposed. The algorithm is used to construct a computer model of a cluster with icosahedral symmetry. The model is used to estimate the energy parameters of the structure and the distributions of bonds over interatomic bond lengths and interbond angles. The distributions obtained correlate well with the analogous results for silicon glasses and do not impose any fundamental constraints on the implementation of such structures in practice. Zh. éksp. Teor. Fiz. 114, 2187–2193 (December 1998)     

Electrical properties of silicon implanted with boron ions of MeV energy

Abstract

A knowledge of the interaction energy between two atoms as a function of their separation is important in many aspects of radiation damage theory. Recent calculations of this energy from first principles are reviewed in this article, particular attention being paid to calculations based fin the Thomas-Fermi and Thomas-Fermi-Dirac statistical theories of the atom. The advantages and limitations of these theories are discussed from the radiation damage point of view. The energy ranges over which experimental results or theoretical calculations are more useful at present are also discussed.     

Modeling of surfaces of constant force above a lattice of close-packed atoms in the repulsive mode

Surfaces of constant force (force contours) are calculated for the scanning of an AFM tip over a lattice of close-packed atoms in the repulsive mode. It is shown that discontinuities are observed on the force contours in the regions between the atoms of the surface lattice for sufficiently small initial scanning heights of a tip with a single atom at its end. A cluster model of the tip end, which ensures continuity of the scanning at arbitrary initial heights, is constructed. The dependence of the AFM images on the orientation of the cluster on the tip end relative to the crystallographic axes of the surface is investigated for both an unperturbed lattice of close-packed atoms and a lattice containing point defects. The diagnostic possibilities of the findings are discussed. Zh. Tekh. Fiz. 67, 77–85 (June 1997)     

Electron-pair densities of group 2 atoms in their and terms

Electron-pair intracule (relative motion) and extracule (center-of-mass motion) densities are studied in both position and momentum spaces for the ¹ P and ³ P terms of the group 2 atoms Be (atomic number Z =4), Mg (Z =12), Ca (Z =20), Sr (Z =38), Ba (Z =56), and Ra (Z =88). In position space, the ¹ P - ³ P difference in the intracule densities shows that the probability of a small interelectronic distance is larger in the triplet for all the six atoms, as reported for the lightest Be atom in the literature. The position-space extracule density clarifies that the triplet electrons are more likely to be at opposite positions with respect to the nucleus than the singlet electrons for all the atoms. In momentum space, the singlet generally has a larger probability of a small relative momentum between two electrons as a na?ve manifestation of the Fermi hole in the triplet. The extracule density in momentum space shows that the ¹ P term has a distribution larger in a large center-of-mass momentum region than the ³ P term. Received: 26 August 1998 / Received in final form: 1 February 1999     

On the possibility of using dark magneto-optical lattices to achieve Bose condensation of atoms

We show that in dark magneto-optical lattices, effects associated with the Bose statistics of atoms can be observed even at laser cooling temperatures (10⁻⁴–10⁻⁶ K), which exceed evaporative cooling temperatures in magnetic traps by several orders of magnitude. Quasicondensation occurs, i.e., the wave function is formed over the distances on which atoms are localized near the bottom of a separate potential well. In addition, switching off the magnetic field adiabatically reduces the temperature significantly, as a result of which Bose condensation in the entire volume of the gas can be observed. We propose a configuration of the light and magnetic fields in which the shape of the three-dimensional magneto-optical potential is independent of the phases of the emerging light waves. Zh. éksp. Teor. Fiz. 113, 2056–2064 (June 1998)     

Formation of cold Cs ground state molecules through photoassociation in the pure long-range state

We report on the formation of translationally cold Cs₂ ground state molecules through photoassociation in the 1_u attractive molecular state below the 6 s _1/2 +6 p _3/2 dissociation limit. The cold molecules are obtained after spontaneous decay of photoassociated molecules in a MOT and in a dark SPOT. We also used polarized atoms, in the f =3, m f =+3Zeeman ground state. Purely asymptotic and adiabatic calculations including hyperfine interaction and rotation are in excellent agreement with observed structures. As expected, the 1_u state is actually a pure long-range state, consisting of paired atoms, uniquely linked by the first terms of the multipole expansion of the electrostatic interaction. A temperature of 20 K has been measured for the molecular cloud. Received 19 July 1999