铜(410)表面乙烯吸附与脱氢的理论研究

Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with firstprinciples calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-bonded ethylene on C-C dimer (C₂H₄-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C₂H₄-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.     

Chemisorption of Fe on Au-passivated Si（001） surface

The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.     

Phase composition and defect substructure of nickel alloyed with boron and copper by electric explosion of conductors

Using methods of electron microscopy, we have discovered that combined electroexplosive alloying of nickel with boron and copper gives rise to a multilayer structure. An outer amorphous crystalline layer incorporating 2–3 nm nickel-and copper-boride, oxide, and boride-oxide crystallites is formed on the alloyed surface. The intermediate (subsurface) layer 1–2 μm thick is made up of NiB ₁₂ and Ni ₄ B ₃ crystallites 120–130 nm in size, with boron-and copper-oxide particles observed along the grain boundaries. The underlying thick layer exhibits a cellular Ni-Cu-B melt crystallization structure grading initially into a high-rate dendritic crystallization structure and then into a granular structure. The electroexplosive alloying process is found to bring into existence a high scalar dislocation-density substructure in nickel crystallites both in the alloyed zone and in the adjacent heat-affected zone. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 3–7, March 2007.     

Structural,electronic and magnetic properties of the Mn-Ni(110) c(2×2) surface alloy

<正>Using first-principles total energy method,we study the structural,the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy.Paramagnetic,ferromagnetic,and antiferromagnetic surfaces in the top layer and the second layer are considered.It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases.The buckling of the Mn-Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26 A(1 A=0.1 nm) and the weak rippling is 0.038 A in the third layer,in excellent agreement with experimental results.It is proved that the magnetism of Mn can stabilize this surface alloy.Electronic structures show a large magnetic splitting for the Mn atom,which is slightly higher than that of Mn-Ni(100) c(2×2) surface alloy(3.41 eV) due to the higher magnetic moment.A large magnetic moment for the Mn atom is predicted to be 3.81μB.We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate,which confirms the experimental results.The magnetism of Mn is identified as the driving force of the large buckling and the work-function change.The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

A NEW METHOD TO ENHANCE THE MAGNETISM OF Fe OVERLAYER ON GaAs(100): SULFUR PASSIVATION USING CH3CSNH2

Ferromagnetic resonance (FMR) has been used to investigat the magnetism of Fe overlayer on S-passivated GaAs(lO0) pretreated by CH₃CSNH₂. Comparing with the magnetism of Fe overlayer on clean GaAs(100), we find that sulfur passivation can prevent Aa diffusion into Fe overlayer and weaken the interaction of As and Fe. It results in enhancing the magnetism of Fe overlayer on GaAs(100). We also investigate the effects of the pre-annealing of S- pasaivated GaAs(100) substrate on the magnetism of Fe overlayers. The results show that the maximum effective magnetization can be obtained at annealing temperature of 400℃. According to the experimental results of synchrotron radiation photoemission, it can be explained by the change of chemical composition and surface structure of the passivation layer on GaAs(100) surface after the annealing.     

Structural, electronic and magnetic properties of the Mnben Ni(110) c(2×2) surface alloy

Using first-principles total energy method, we study the structural, the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy. Paramagnetic, ferromagnetic, and antiferromagnetic surfaces in the top layer and the second layer are considered. It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases. The buckling of the Mn–Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26á(1á=0.1 n13) and the weak rippling is 0.038 AA in the third layer, in excellent agreement with experimental results. It is proved that the magnetism of Mn can stabilize this surface alloy. Electronic structures show a large magnetic splitting for the Mn atom, which is slightly higher than that of Mn–Ni(100) c(2×2) surface alloy (3.41 eV) due to the higher magnetic moment. A large magnetic moment for the Mn atom is predicted to be 3.81 μ_B. We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate, which confirms the experimental results. The magnetism of Mn is identified as the driving force of the large buckling and the work-function change. The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Structural features of aluminium alloy 1441 irradiated by Ar+ ions

Using electron microscopy it was found that irradiation of clad cold-worked specimens made of commercial aluminium-lithium alloy 1441 by the Ar ⁺ ions of energy 40 keV at low doses of irradiation (10¹⁵ cm⁻², irradiation time 1 s, T < 70 °C) and ion-current density of about 100 μA/cm² results in the transformation of the cellular structure formed in the alloy under deformation. As the dose of irradiation is increased up to 10¹⁶ cm⁻², a transition from a cellular to a subgrain structure close to a polygonal one is observed. The efficiency of the process is increased with ion-current density. Furthermore, under ion irradiation at increased ion-current densities, the β′(Al ₃ Zr) and Al ₈ Fe ₂ Si particles present in the deformed alloy dissolve, and disperse particles of a new Al ₂ LiMg phase of platelet shape are formed. The changes in the dislocation structure and phase composition in alloy 1441 are observed several seconds after irradiation not only in the surface layer adjacent to the ion incorporation band but also through the thickness of the specimen tens of thousands times greater than ion projective ranges. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 73–81, February, 2007.     

Self-injection length in La0.7Ca0.3MnO3-YBa2Cu3O7-δ ferromagnet-superconductor multilayer thin films

We have carried out extensive studies on the self-injection problem in barrierless heterojunctions between La_0.7Ca_0.3MnO₃ (LCMO) and YBa₂Cu₃O_7-δ (YBCO) thin films. The heterojunctions were formed in situ by sequentially growing LCMO and YBCO films on 〈100〉 LaAlO₃ (LAO) substrate using a pulsed laser deposition (PLD) system. YBCO micro-bridges with 64 μm width were patterned both on the LAO (control) and LCMO side of the substrate. Critical current, I _c, was measured at 77 K on both the control side as well as the LCMO side for different YBCO film thickness. It was observed that while the control side showed a J _c of ∼ 2 × 10⁶ A/cm², the LCMO side showed about half the value for the same thickness (1800 ?). The difference in J _c indicates that a certain thickness of YBCO has become ‘effectively’ normal due to self-injection. From the measurement of J _c at two different thicknesses (1800 ? and 1500 ?) of YBCO films both on the LAO as well as the LCMO side, the value of self-injection length (at 77 K) was estimated to be ∼ 900 ?. To the authors’ best knowledge, this is the first time that self-injection length has been quantified. A control experiment carried out with LaNiO₃ deposited by PLD on YBCO did not show any evidence of self-injection.     

Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)

We investigate the electronic structures of one and two monolayer iron phthalocyanine (FePc) molecules on Au(111) surfaces. The first monolayer FePc is lying flat on the Au(111) substrate, and the second monolayer FePc is tilted at～15° relative to the substrate plane along the nearest neighbour [101ˉ] direction with a lobe downward to the central hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in one-monolayer FePc/Au(111) system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au(111) system remain almost unchanged due to the screening of the buffer layer on Au(111).     

CO吸附对乙醛在Co(0001)表面降解和多聚的影响

The adsorption and reaction of acetaldehyde on the clean and CO pre-covered Ru(0001) surfaces have been investigated using temperature programmed desorption method. On the clean Ru(0001) surface, the decomposition of acetaldehyde is the main reaction channel, with little polymerization occurring. However, on the CO pre-covered Ru(0001) surface, the decomposition of acetaldehyde is inhibited considerably with increasing CO coverage. Whereas, the polymerization occurs efficiently, especially at high CO coverage (θ_CO>0.5 ML), which is strongly CO coverage dependent. Combined with previous studies, the well-ordered hexagonal structure of CO layer formed on the Ru(0001) surface at high CO coverage that matches the configuration of paraldehyde is likely to be the origin of this remarkable phenomenon.     

Selective reflection spectroscopy on the UV third-resonance line of Cs: Simultaneous probing of a van der Waals atom-surface interaction sensitive to far IR couplings and interatomic collisions

We report on the analysis of FM selective reflection experiments on the 6S _1/2 → 8P _3/2 transition of Cs at 388 nm, and on the measurement of the surface van der Waals interaction exerted by a sapphire interface on Cs(8P _3/2). Various improvements in the systematic fitting of the experiments have permitted us to supersede the major difficulty of a severe overlap of the hyperfine components, originating, on the one hand, in a relatively small natural structure, and, on the other hand, on a large pressure broadening imposed by the high atomic density needed for the observation of selective reflection on a weak transition. The strength of the van der Waals surface interaction is evaluated to be 73 ± 10 kHz μm³. An evaluation of the pressure shift of the transition is also provided as a by-product of the measurement. Finally, we discuss the significance of an apparent disagreement between the experimental measurement of the surface interaction, and the theoretical value calculated for an electromagnetic vacuum at a null temperature. The possible influence of the thermal excitation of the surface is evoked, because the dominant contributions to the van der Waals interaction for Cs(8P _3/2) lie in the far-infrared range. Original Text ? Astro, Ltd., 2007.     

Electrode reaction at platinum / ceria surface modified YSZ interface

The electrode reaction was examined on ceria coated YSZ by a platinum point electrode in H₂-H₂O atmosphere at 973 K- 1173 K. The thickness of the ceria coating layer was altered from 0 to 2.5 μm, fabricated by a laser ablation and by a vacuum vapor deposition method on YSZ single crystals. The electrode / electrolyte interface conductivity increased with 1/4 powers ofp(H₂) andp(H₂O) on both ceria coated and non-coated YSZ. The interface conductivity was significantly improved on a thicker ceria coating surface than 1 μm. The effective electrode reaction radius also increased in a thick ceria coating. The¹⁸O/¹⁶O exchange experiment at low oxygen partial pressure revealed that the oxygen surface exchange rate of ceria is not high compared with that of YSZ. It can be concluded that the bulk ionic conduction of ceria makes a more effective contribution to the electrode reaction than the surface catalytic activity in H₂-H₂O atmosphere. Paper presented at the 4th Euroconference on Solid State Ionics, Renvyle, Galway, Ireland, Sept. 13–19, 1997     

Scanning tunnelling microscope studies of growth of RuO2（110） thin layer on Ru（0001）

This paper reports that the growth of RuO_x(110) thin layer growth on Ru(0001) has been investigated by means of scanning tunnelling microscope (STM). The STM images showed a domain structure with three rotational domains of RuO_x(110) rotated by an angle of 120℃. The as-grown RuO_x(110) thin layer is expanded from the bulk-truncated RuO_x(110) due to the large mismatch between RuO_x(110) and the Ru(0001) substrate. The results also indicate that growth of RuO_x(110) thin layer on the Ru(0001) substrate by oxidation tends first to formation of the Ru-O (oxygen) chains in the [001] direction of RuO_x(110).     

Calculation of scanning tunnelling microscopy images for Kr/graphite system

The scanning-tunnelling-microscopy (STM) images of Kr atoms adsorbed on a monolayer graphite sheet (Kr/graphite system) are calculated using the first-principle total-energy electronic structure calculations within the density functional theory in the local density approximation. The results obtained agree well with the observations. It is found that the optimal site of the adsorbed Kr atom is at the top of the centre of the carbon hexagon, and its equilibrium distance from monolayer graphite surface is about 0.335nm. It is shown that the hybridization of C 2p electronic states (π-electronic states) and Kr 4p and 5s electronic states is the main origin of the Fermi-level local density of state.     

Model of current and optical conductivity switching in YBa2Cu3O7−x films

A model is proposed for the thermal and electrical responses of films of the high-T _c superconducting material YBa₂Cu₃O7_7−x to current and optical pulses. Numerical calculations are compared with experimental data for current pulses of duration 100 μs and laser pulses of duration 0.1 ns; this yields improved data on the thermal conductivity of thin YBa₂Cu₃O7_7−x films (1.5–2 W/m·K) and thermal resistance of the film-substrate contact (5×10⁻⁸m²·K/W) in the neighborhood of the superconducting transition. This model can be used for optimizing the film structure parameters and control regimes for switching elements for pulses lasting longer than 0.1 ns. Zh. Tekh. Fiz. 69, 77–82 (October 1999)     

Experimental evidence for Coulomb charging effects in submicron Bi-2212 stacks

Focused ion beam (FIB) and ion milling techniques are developed for the fabrication of Bi₂Sr₂CaCu₂O_8+1d (Bi-2212) stacked junctions with in-plane size L ab ranging from several microns down to the submicron scale without degradation of superconducting transition temperature T _c. It is found that the behavior of submicron junctions (L _ab<1 μm) is quite different from that of larger ones. The critical current density is considerably suppressed, the hysteresis and multibranched structure of the current-voltage (I-V) characteristics are eliminated, and a periodic structure of current peaks appears reproducibly on the I-V curves at low temperatures. The period ΔV of the structure is consistent with the Coulomb charging energy of a single pair, ΔV=e/C, where C is the effective capacitance of the stack. It is considered that this behavior originates from the Coulomb blockade of the intrinsic Josephson tunneling in submicron Bi-2212 stacks. Pis’ma Zh. éksp. Teor. Fiz. 69, No. 1, 75–80 (10 January 1999) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Lead titanate ferroelectric films on single-crystal silicon

This paper reports on the results of investigations into the phase transformations observed in Pb/Ti/Si and Ti/Pb/Si thin-film heterostructures upon layer-by-layer magnetron sputtering of lead and titanium onto a single-crystal silicon substrate and subsequent annealing in an oxygen atmosphere. It is shown that the dielectric properties of lead titanate films depend on the order of sputtering of lead and titanium metal layers onto the surface of single-crystal silicon. The ferroelectric properties are revealed in 3000-nm-thick lead titanate films prepared by two-stage annealing of the Pb/Ti/Si thin-film heterostructure (with the upper lead layer) at T ₁=473 K and T ₂=973 K for 10 min. These films are characterized by the coercive field E _c=4.8 kV/cm and the spontaneous polarization P _s=16.8 μC/cm². The lead titanate films produced by annealing of the Ti/Pb/Si thin-film heterostructure (with the upper titanium layer) do not possess ferroelectric properties but exhibit properties of a conventional dielectric. __________ Translated from Fizika Tverdogo Tela, Vol. 44, No. 4, 2002, pp. 745–749. Original Russian Text Copyright ? 2002 by Sidorkin, Sigov, Khoviv, Yatsenko, Logacheva.     

Epitaxial growth and air-stability of monolayer Cu_2Te

A new two-dimensional atomic crystal, monolayer cuprous telluride(Cu_2Te) has been fabricated on a grapheneSi C(0001) substrate by molecular beam epitaxy(MBE). The low-energy electron diffraction(LEED) characterization shows that the monolayer Cu_2Te forms ■ superstructure with respect to the graphene substrate. The atomic structure of the monolayer Cu_2Te is investigated through a combination of scanning tunneling microscopy(STM) experiments and density functional theory(DFT) calculations. The stoichiometry of the Cu_2Te sample is verified by x-ray photoelectron spectroscopy(XPS) measurement. The angle-resolved photoemission spectroscopy(ARPES) data present the electronic band structure of the sample, which is in good agreement with the calculated results. Furthermore, air-exposure experiments reveal the chemical stability of the monolayer Cu_2Te. The fabrication of this new 2D material with a particular structure may bring new physical properties for future applications.     

Electronic structure of Yb/H－Si (111) interface

Photoemission spectra are measured for Yb covered surface of wet-chemically-etched H－Si (111). The results reveal that the lattice structure of the H－Si (111) surface is stable against the deposition of Yb atoms. X-ray photoemission spectra indicate the formation of a polarized (dipole) surface layer, with the silicon negatively charged. Ultraviolet photoemission spectra exhibit the semiconducting property of the interface below one monolayer coverage. Work function variation during the formation of the Yb/H－Si (111) interface is measured by the secondary-electron cutoff in the ultraviolet photoemission spectral line. The largest decrease of work function is ～1.65eV. The contributions of the dipole surface layer and the band bending to the work function change are determined to be ～1.15eV and ～0.5eV, respectively. The work function of metal Yb is determined to be ～2.80±0.05eV.     

Formation of high-T c phases of the system Bi-Pb-Sr-Ca-Cu-O in a fluxed KCl melt

The influence of the conditions of synthesis and annealing on the ratio of the volumes and the temperature T _c ⁿ at which transition to the superconducting state begins is investigated on the basis of diamagnetic susceptibility measurements and x-ray phase analysis for bismuth 2212 and 2223 phases obtained from solution in a KCl melt. It is found that the value of T _c ⁿ for the 2212 phase decreases as the temperature and the holding time are increased in synthesis. The 2212–2223 transition in the fluxed KCl melt takes place in the presence of an oxygen deficiency, and the width of the transition interval to the superconducting state of the 2223 phase depends on the cooling rate of the fluxed melt after isothermal holding and also on subsequent annealing in air. Temperatures T _c ⁿ =107 K, 90 K, and 20 K are observed for unannealed crystals of the 2223 phase with average dimensions 50×50 μm. Air annealing leads to oxygen saturation of their lattice, and T _c ⁿ =107 K throughout the entire structure of the crystal. Fiz. Tverd. Tela (St. Petersburg) 39, 1761–1763 (October 1997)