Isotropic positive magnetoresistance in Co-Al<Subscript>2</Subscript>O<Subscript>n</Subscript> nanocomposites

The magnetotransport properties of Co_x(Al₂O_n)_{100 ? x} nanocomposites were studied in a wide concentration range (34 ≤ x ≤ 74 at %). Negative tunnel magnetoresistance reaching 6.5% in a field of 10 kOe was established. In addition to the negative magnetoresistance, the Co_x(Al₂O_n)_{100 ? x} composites were found to exhibit positive magnetoresistance reaching 1.5% in fields of 10 kOe over the concentration range corresponding to the percolation threshold (54 ≤ x ≤ 67 at %). The positive magnetoresistance is assumed to be due to the simultaneous existence in the composite structure of clusters and individual nanoparticles characterized by different values of the magnetic anisotropy and due to the dipole-dipole interaction between the clusters and nearest neighbor particles.     

Laser ultraviolet fragmentation of homogeneous (CF3I) n clusters in a molecular beam and (CF3I) n clusters inside of large (Xe) m clusters or on their surface

The fragmentation of homogeneous (CF₃I) _n clusters (where n ≤ 45 is the average number of molecules in a cluster) in a molecular beam, as well as (CF₃I) _n clusters inside of large (Xe) _m clusters (where m ≥ 100 is the average number of atoms in a cluster) or on their surface, by laser ultraviolet radiation has been studied. It has been found that the indicated three types of (CF₃I) _n clusters have different stabilities with respect to fragmentation and strongly different dependences of the fragmentation probability on the energy of ultraviolet radiation. Fragmentation at low energies and the weakest energy dependence of the probability of fragmentation are observed for homogeneous clusters, a stronger dependence is characteristic of (CF₃I) _n clusters localized inside (Xe) _m clusters, and the strongest dependence is observed for (CF₃I) _n clusters on the surface of (Xe) _m clusters. Possible reasons for such a character of the observed dependences have been discussed.     

Small copper clusters: Study of the local atomic and electronic structure by the XANES and DFT methods

The Cu L ₃ edge X-ray absorption spectra of free Cu _n clusters containing 5–15 atoms were obtained for the first time. It is shown that the geometry of small clusters, including the bond length and bond angle, can be studied by analyzing the X-ray absorption spectra. The experimental X-ray absorption spectra of Cu₁₃ clusters were theoretically interpreted using the self-consistent method of full multiple scattering, the finite difference method in the muffin-tin potential approximation, and the full potential method for the icosahedral cluster structure. Good agreement between the theoretical and experimental spectra is achieved for the calculation in the full potential approximation.     

Tetrahedra packings — Observation of magic numbers for clusters from antimony-tetramers

Sb_n-clusters have been generated by condensation of tetramer units in LN₂-cooled He-gas. Electronic time-of-flight spectra show resolved mass peaks of clusters from tetramers up to n = 240 with pronounced size dependent structure. The observed magic numbers $\text{n}{}^1\text{= 8, 36, 52}\text{and}\text{84}$ are explained by a tetrahedra packing model.     

Unwinding algorithm for numerical generation and writing of fullerenes

An efficient algorithm is proposed for the numerical generation of fullerenes of an arbitrary structure. The algorithm is a combination of the method for unwinding fullerenes into a triangular network and the topological-invariants method for describing quasi-two-dimensional closed clusters. Graphs of possible structures of C_n fullerenes are found satisfying the isolated-pentagon rule for numbers of atoms in the range 100<n≤150.     

Relative stability of Sin and SinSc- clusters in the range n = 14–18

We present a first-principles pseudopotential optimization of the lower energy equilibrium structure of Si_nSc^- anions for n=14-18. We find that Si₁₆Sc^- is more stable than its neighbors clusters, in agreement with recent experimental mass spectra. We also optimize the geometry of pure Si_n neutral clusters in the range n=14-18, and compare our results with those from previous first-principles calculations.     

Enhancement of the secondary ion emission induced by fast clusters

The emission yields of the secondary ions are measured by using a conventional time of flight (TOF) technique under bombardments of Mg and C₂, Ni and Si₂ with different energies, and C_n, Si_n and Ni_n (n = 1-3) with the different charge states and with energy of 1.5 MeV per atom, respectively. For the bombardments of C_n, Si_n and Ni_n, the enhancements of the secondary ion emissions increase with increasing cluster sizes and charge states. For the bombardments of Mg and C₂, Ni and Si₂, although the mass and the nuclear charges of C₂ and Si₂ are the same as or equivalent to Mg or Ni, respectively, the enhancements of the secondary ion emissions induced by the clusters of C₂ and Si₂ in a wide energy range are also clearly indicated. The instantaneous collective interaction of the cluster constituents plays an important role in the secondary ion emissions.     

Photostimulated luminescence flash: from scientific photography to photonics of nanostructured materials

We have analyzed the possibilities of using the phenomenon of photostimulated luminescence flash for optical diagnosing of energy levels of structural and impurity defects of semiconductor crystals and nanostructures. New data on the spectra of deep localized states associated with adsorbed few-atom clusters Zn _n on the surface of ZnS; clusters Cd _n , Cu _n , and Ag _n on the surface of CdS; and clusters Ag _n on the surface of AgBr(I) have been presented, as well as results of investigation of photostimulated assembling processes of few-atom clusters on the surface of crystals using this phenomenon. We are the first to show the potential of the luminescence flash technique for studying the mutual arrangement of the levels of dye molecules and the bands of the crystal on the surface of which they are adsorbed, as well as of the spectra of localized states in colloidal CdS semiconductor quantum dots.     

Geometrical,electronic, and magnetic properties of CunFe (n=1–12) clusters: A density functional study

The geometrical, electronic, and magnetic properties of small Cu_nFe (n=1–12) clusters have been investigated by using density functional method B3LYP and LanL2DZ basis set. The structural search reveals that Fe atoms in low-energy Cu_nFe isomers tend to occupy the position with the maximum coordination number. The ground state Cu_nFe clusters possess planar structure for n=2–5 and three-dimensional (3D) structure for n=6–12. The electronic properties of Cu_nFe clusters are analyzed through the averaged binding energy, the second-order energy difference and HOMO–LUMO energy gap. It is found that the magic numbers of stability are 1, 3, 7 and 9 for the ground state Cu_nFe clusters. The energy gap of Fe-encapsulated cage clusters is smaller than that of other configurations. The Cu₅Fe and Cu₇Fe clusters have a very large energy gap (>2.4 eV). The vertical ionization potential (VIP), electron affinity (EA) and photoelectron spectra are also calculated and simulated theoretically for all the ground-state clusters. The magnetic moment analyses for the ground-state Cu_nFe clusters show that Fe atom can enhance the magnetic moment of the host cluster and carries most of the total magnetic moment.     

Effect of oxygen content and charge on the structure,stability and optoelectronic properties of yttrium oxide clusters

The electronic and geometrical structures of neutral and charged YOn (n=2–12) clusters have been investigated using density functional theory (DFT) with generalized gradient approximation. The oxygen atom in YOn has been found to be in oxo, peroxo and in superoxo forms. The geometrical structures and topologies of small size anionic clusters resemble that of neutral clusters. Yttrium showed higher coordination number than scandium. Computed results reveal the existence of YO₁₀ cluster to have a penta-peroxo oxygen with a homoleptic Y(η² –O₂)₅ geometrical configuration. The HOMO–LUMO gaps decrease with increasing n due to the increase in 2p orbital population of oxygen atoms. It has been shown that in these clusters bonding are predominantly ionic in nature and anions are thermodynamically more stable, due to the charge delocalization between the metal atom and oxygen ligands. YO₁₀⁺ and YO₁₂⁺ were found to be highly exothermic to release one and two oxygen molecules, while YO₁₁⁺ dissociates though the ozonide dissociation channel. Computed absorption spectra of small clusters are mainly contributed by yttrium metal d and s valence orbitals. The absorbance spectra, shifts towards lower energy with cluster size increase, while charge has no substantial effect on the absorption spectrum.     

Formation of neutral clusters during sputtering of gold

Polycrystalline Au was bombarded with 15 keV Ar⁺, and the resulting secondary neutral cluster yield distribution was measured by laser postionisation mass spectrometry. Neutral Au_n clusters containing up to 20 atoms were observed. The yield of Au_n clusters, Y_n, was found to follow a power in n, Y_n ∝ n^−3.4, but the yield of individual clusters depended on whether n was even or odd. This odd-even yield variation was caused by fragmentation of the cluster photoions. Simulation of photoion trajectories within the TOF spectrometer shows that the fragmentation dominantly occurs before the photoions enter the reflectron part of the spectrometer.     

Electronic photodissociation spectra of the Arn-C4H2 (n=1-4) weakly bound cationic complexes

Electronic spectra of a series of weakly bound clusters consisting of argon (Ar_n, n=1-4) bound to the butadiyne cation, C₄H₂⁺, have been recorded in the visible range from 440 to 520 nm by photodissociation. The C₄H₂⁺ fragment signal was recorded as a function of the laser wavelength during excitation of the A←X electronic transition. The observed transitions were assigned to the band origin of the cationic complexes and to vibronic bands involving excitation of the ν₃ and ν₇ vibrational modes of the C₄H₂⁺ moiety, as well as combination bands of these modes. Comparison of the photodissociation spectra of the various clusters reveals a small blue shift, 25 cm⁻¹ of the band maxima relative to the corresponding transitions reported from gas phase spectra of the bare C₄H₂⁺ cation. The magnitude of the blue shift of each band increases with successive Ar solvation up to n=3. Furthermore, each band becomes increasingly broadened towards the red with the addition of Ar atoms due to an increasing number of unresolved transitions involving excited intermolecular modes.     

Investigation of the Inductive-Resonant Interaction of Water Clusters in Fluorapatite Minerals Using Polarization IR and Raman Spectroscopy

Polarization studies of the vibrational spectra of clusters (H₂O)_n in samples of single-crystal fluorapatite of different deposits were carried out by infrared (IR) spectroscopy and Raman spectroscopy. The IR and Raman spectra were measured for two orthogonal directions of the external excitation field: parallel and perpendicular to the c-channels in fluorapatite single crystals. Interpretation of the interaction of the external electromagnetic field with clusters of water situated in microvoids and microcracks of the crystal with the structural groups of F…HO of apatite is given in the framework of the dipole–dipole approximation. This interaction has an induction–resonance character (IR spectroscopy) caused by the transfer of vibrational excitation from the F…HO groups to (H₂O)_n clusters. In the case of Raman spectroscopy, the induction character of the excitation of (H₂O)_n clusters takes place due to the transfer of electron excitation from the F…HO groups.     

Specific features of the luminescence of silicate glasses with silver introduced by ion exchange

The luminescence spectra of silicate glasses with silver introduced by ion exchange have been investigated. It is shown that silver introduced into glass by ion exchange exists not only in the form of ions, but also as neutral atoms and charged and neutral molecular clusters, which provide intense luminescence in the visible spectral range. Cerium ions in glass facilitate the formation of neutral molecular silver clusters, due to which the luminescence intensity increases. It is shown that Ag _n -Ce ^x+ complexes can be formed in glass containing cerium ions and neutral molecular silver clusters.     

Statistical mechanism of the formation of the energy spectra of sputtered molecular clusters

The energy spectra of Si _n O _m ^? clusters sputtered from Si targets by Xe⁺ ions with O₂ pumping onto a bombarded surface, as well as by O ₂ ⁺ ions, are studied. It is shown that the form of the Si _n O _2n+1 ^? energy distributions does not depend on the experimental conditions. Significant differences in the energy spectra of O and Si monomers as compared to Si _n O _2n+1 ^? clusters are revealed. The mentioned features of the energy distribution of Si _n O _m ^? clusters are explained within the framework of the statistical recombination mechanism of their formation in combinatorial synthesis processes.     

Spatially modulated magnetic structure of AgFeO2: Mössbauer study on 57Fe nuclei

The results of the Mössbauer study of ferrite AgFeO₂ manifesting multiferroic properties (at T ≤ T _N2) have been presented. The hyperfine interaction parameters of ⁵⁷Fe nuclei have been analyzed in a wide temperature range including the points of two magnetic phase transitions (T _N2 ≈ 7–9 K and T _N1 ≈ 15–16 K). It has been shown that the Mössbauer spectra of the ⁵⁷Fe nuclei are sensitive to the variations of the character of the magnetic ordering of Fe³⁺ ions in the studied ferrite. The results of the model identification of a series of spectra (4.7 K ≤ T ≤ T _N2) under the assumption of the cycloid magnetic structure of ferrite AgFeO₂ have been presented. The analysis of the results has been performed in comparison with the literature data for other oxide multiferroics.     

Sputtering of clusters from nickel-aluminium

A NiAl(1 1 1) single crystal was bombarded with 15 keV Ar⁺, and the resulting secondary neutrals were analysed by laser postionisation secondary neutral mass spectrometry. By measuring the individual cluster photoion intensity as a function of laser power, the sputter yields of 33 individual clusters were determined. The yield of Al_n clusters sputtered from NiAl falls with increasing cluster nuclearity as n^−8.7 while Ni_n and Al_m−nNi_n yields are proportional to n^−5.9 and n^−5.2, respectively. The distribution of thee yields of mixed Al_m−nNi_n clusters with n and m is found to diverge significantly from the expected distribution based on a random combinatorial approach, indicating that the energetics due to the chemical bonding in the clusters plays a significant role during cluster formation in the sputtering process.     

Coulomb instability of charged clusters

A model different from the Rayleigh model for Coulomb instability of charged metallic clusters is proposed. The two-component model of a metallic cluster in the quasi-classical approximation offers different critical charges depending on the type of charged particles. For small-sized parallelepiped clusters, the quantization of the electronic spectrum is taken into account. The critical sizes of Ag _N ^2? and Ag _N ^3? clusters are calculated in the framework of the proposed model. The results of calculations are in good agreement with experimental data. The Coulomb explosion of positively charged clusters Na _N ⁿ⁺ at 3≤n≤5 is explained qualitatively.     

First-principles calculation of the energy of compressed calcium

The energy of a calcium crystal with a simple cubic lattice as a function of the ratio (t/U) between two internal parameters of the Hubbard model has been calculated using the Hubbard model for the s bands, equations of motion, and direct algebraic method. The electronic spectra have been calculated for the 4s band of the crystal in two principal symmetry directions of the first Brillouin zone. The calculations have been performed at temperatures T ₁ = 0 K and T ₂ = 1000 K. All calculations have been carried out for different interaction energies U of s electrons, one angle, and their different concentrations n in the range 0 ≤ n ≤ 2. The calculations have demonstrated that the dependences of the energy and electronic spectra in this compressed state are very smooth. The occupation of the Ca 4s band is in good agreement with the results of the pioneering calculations of compressed Ca (and a number of other metals), which were carried out by Gandel’man and his colleagues in the Wigner-Seitz spherical cell approximation. It has been shown that the performed analysis accurately reproduces the data obtained on the superconductivity in terms of the Bardeen-Cooper-Schrieffer theory if the 4s band is half-occupied.