Cu(100)表面c(2×2)-N原子结构与吸附行为研究

用密度泛函理论的总能计算研究了金属铜(100)面的表面原子结构以及氮原子的c(2×2)吸附状态.研究结果表明：在Cu(100) c(2×2)-N表面系统中，氮原子处于四度配位的空洞(FFH)位置，距离最表面铜原子层的垂直距离为0.20?，最短的Cu—N键长度为1.83?.结构优化的计算否定了被吸附物导致的表面再构模型，即c(2×2)元胞的两个铜原子在垂直于表面方向发生相对位移，一个铜原子运动到氮原子之上的模型.该吸附表面的功函数约为4.65eV, 氮原子的平均吸附能为4.92 eV(以孤立氮原子为能量参考点).计算结果还说明，Cu—N杂化形成的表面局域态的位置在费米面以下约1.0 eV附近出现，氮原子和第一层以及第二层铜原子均有不同程度的杂化作用.该结果为最近有关该表面的STM图像的争论提供了判据性的第一性原理计算结果. 关键词： Cu(100) c(2×2)-N 表面吸附态 密度泛函总能计算     

Spontaneous SU(2) symmetry violation in the SU(2) L × SU(2) R × SU(4) electroweak model

A new approach to electroweak (EW) composite scalars is developed starting from the fundamental gauge interaction on high scale. The latter is assumed to have the group structure SU(2) _L × SU(2) _R × SU(4), where SU(4) is the Pati-Salam color-lepton group. The topological EW vacuum filled by instantons is explicitly constructed and the resulting equations for fermion masses exhibit spontaneous SU(2) flavor symmetry violation with possibility of very large mass ratios.     

Critical phenomena in the β-(2×4) → α-(2×4) reconstruction transition on the (001) GaAs surface

The critical exponents of the β-(2×4) → α-(2×4) reconstruction phase transition on the (001) GaAs surface are determined experimentally. It is found that the phase transition is analogous to a van der Waals transition. The critical parameters T _c , P _c , and Θ_c have been measured experimentally. The mean field theory is applied, and three-parameter isotherms are obtained that agree with the experimental results at the following values of the parameters: E_st = 0.36 eV, ΔE = 0.18 eV, and E _i = 0.134 eV. Precision measurements of the critical exponents β and δ are carried out. Their values β = 1/8 and δ = 15 indicate that the phase transition is truly two-dimensional.     

NH3-induced c(4 × 2) to (2 × 2) transition on the Ge(001) surface by a domino-like dimer flip

Under the conditions of thermodynamic adsorption-desorption equilibrium, the first strongly bound molecular adsorption state of ammonia on Ge(001) saturates at one molecule per Ge reconstruction dimer (1/2 ML). High-resolution electron diffraction studies show that this adsorption is accompanied by a structural transition from c(4 × 2) on the clean surface to a (2 × 2) structure which is already completed for a coverage of about 0.04 ML, far below saturation. We propose a model implying the formation of NH₃ islands locally covered with 1/2 ML and a (2 × 2) periodicity caused by a flip of the dimer tilt direction of every second dimer Beyond the edge of these islands, the dimer flip continues domino-like along the dimer rows over the clean parts of the surface. Elongated (2 × 2) domains about 280–330Å long and 30–65Å wide are formed, depending on coverage.     

Order-disorder transition on Si(001): c(4 × 2) to (2 × 1)

A phase transition between c(4 × 2) and (2 × 1) structures on the clean Si(001) surface has been observed at about 200 K by low energy electron diffraction. From the temperature dependence of the width and intensity of the diffraction spots this transition is concluded to be a second order order-disorder transition. The transition proceeds by a single stage, which is in strong contrast with the case of Ge(001) for which a two-stage transition has been reported.     

How atoms move in the (1 × 1) to (1 × 2) surface reconstruction of fcc (110) planes

The result of a recent study of atomic steps in the (1 × 1) to (1 × 2) surface reconstruction of Pt and Ir (110) planes using ns pulsed-laser heating can only be understood by highly correlated jumps of atoms within a small [110] atom-row. We argue in favor of a simultaneous jump of the entire small [110] row of atoms, possibly stimulated by surface phonon waves propagating in the direction normal to, and also parallel to, the atom-row direction. Surface reconstruction of fcc (110) planes evolves with long-range atomic diffusion, thus the transition occurs relatively slowly. Reconstruction of fcc (001) planes evolves with short-range atomic movements, and the transition occurs very rapidly.     

Diffusion of Au atoms and (5×2) phase formation on the Si(111) (7×7) surface

In this article we investigate the complex 1D mesoscopic model of adatom diffusion and the evolution of an ordered phase on the substrate surface. The analysis of the theoretical model is compared with the experimental results of the spreading of Au adatoms on Si(111)-(7×7) surface. The steady state solutions and their stability conditions are determined within the concept of the traveling-wave solution. It is shown that the formation of the ordered phase (5×2) and the difference in the diffusion of Au on (7×7) and on (5×2) structure results in a sharp edge of diffusion front which corresponds to the coverage of a saturated (5×2) phase. This edge moves linearly in time and α can be determined by experiment. The system of model equations enables the damped waves solution or temporary evolution of two steps.     

Microfacets of the (1 × 2) reconstructed Pt(110) surface seen in the adsorption dynamics of H2

We have detected a strong azimuth dependence of the adsorption dynamics of hydrogen on a Pt(110)(1×2) surface. Adsorption on the (1 ×2) reconstructed surface is found to be governed by the (111) microfacets of the missing row structure. Furthermore we have observed a low temperature α-state in the thermal desorption spectra comparable to the α-states for other fcc (110) surfaces.     

A leed crystallographic analysis for the Cu(100)-(2 × 2)-S surface structure

An intensity analysis with low-energy electron diffraction is reported for the (2 × 2) surface structure obtained by the adsorption and presumed dissociation of H₂S on the (100) surface of copper. Intensity-versus-energy curves were measured with a video LEED analyser for five diffracted beams at normal incidence and for eleven beams at an off-normal direction with a polar angle of incidence equal to 14°. Comparisons were made with intensity curves calculated with the renormalised forward scattering method for three types of structural models in which the metal atoms remain in their regular bulk positions. The best correspondence between experimental and calculated intensities occurs with sulphur atoms adsorbed in the “expected” 4-coordinate adsorption sites. The reliability index proposed by Pendry is minimised with S atoms 1.32 Å above the topmost metal layer; this corresponds to nearest-neighbour S-Cu bond distances equal to 2.24 Å. This value appears broadly consistent with a measurement by photoelectron diffraction, as well as from model predictions.     

Ab initio study of the (2 × 2) phase of barium on graphene

We present a first-principles density functional theory study on the structural, electronic and dynamical properties of a novel barium doped graphene phase. Low energy electron diffraction of barium doped graphene presents clear evidence of (2 × 2) spots induced by barium adatoms with BaC₈ stoichiometry. First principles calculations reveals that the phase is thermodynamically stable but unstable to segregation towards the competitive BaC₆ monolayer phase. The calculation of phonon spectrum confirms the dynamical stability of the BaC₈ phase indicating its metastability, probably stabilized by doping and strain conditions due to the substrate. Barium induces a relevant doping of the graphene π states and new barium-derived hole Fermi surface at the M-point of the (2 × 2) Brillouin zone. In view of possible superconducting phase induced by foreign dopants in graphene, we studied the electron–phonon coupling of this novel (2 × 2) obtaining λ = 0.26, which excludes the stabilization of a superconducting phase.     

Low-energy electron-diffraction analysis of the Rh(110)-(2 × 1)-O phase

A quantitative low-energy electron-diffraction (LEED) analysis of the Rh(110)-(2 × 1)pg-O structure revealed a model which consists of O zigzag chains with oxygen located in threefold-coordinated sites on an otherwise undistorted Rh(110) surface. Due to the strong interaction of oxygen with Rh the contraction of the first Rh interlayer spacing (observed for the clean surface) is globally removed. LEED investigations on the (2 × 2)pg-O structure prove the presence of a missing-row reconstruction of the Rh substrate.     

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.     

Surface X-ray diffraction analysis of Fe nanostructured films grown on c(2 × 2)-N/Cu(100)

We report the results of a Surface X-Ray Diffraction (SXRD) study of Fe nanostructured films deposited on c(2 × 2)-N/Cu(100) at room temperature (RT), with Fe coverage Θ_Fe = 0.5 ML and Θ_Fe = 1 ML. The c(2 × 2)-N/Cu(100) surface is an example of self-organised system, that can be used for growth of arrays of metal nano-islands and organic molecules assemblies. We chose two different values of N coverage, Θ_N = 0.3 ML and Θ_N = 0.5 ML, the second value corresponding to N saturation. We monitored the presence of surface diffraction peaks in hk scans and we performed Crystal Truncation Rods (CTR) analysis with ROD fitting programme. In the case of Θ_N = 0.5 ML, i.e. at saturation coverage, the CTR could be fitted with one surface domain with p4gm(2 × 2) symmetry. In the surface cell adopted, N atoms occupy four-fold hollow sites, with Fe (intermixed with Cu) giving rise to a “clock” reconstruction previously observed on iron nitride films obtained by co-deposition and annealing. This result is an indirect confirmation of N surface segregation on top of the Fe films, occurring during the growth at RT. When subsaturation N coverage (Θ_N = 0.3 ML) is used as a substrate for Fe deposition, the best results could be obtained with a model where two surface domains are present: the first one corresponds to a surface cell with Fe sitting in four-fold hollow sites on bare Cu areas, with possible interdiffusion in the second lattice. The second domain is assigned to growth of Fe on the N-covered square islands occurring once the bare Cu areas are fully covered. The SXRD analysis on N-covered surface domains shows that the mechanism of reconstruction and of N segregation on top layer is already active at RT for all N-coverage values.     

On superstring-inspired SU(3) × SU(2) × (U(1))2 models with SO(10) unification

Alternative compactification of the heterotic superstring can give rise to a residual four-dimensional SO(10) gauge symmetry for the observable sector. We consider a model with gauge group SU(3) × SU(2) × (U(1))², resulting from the Hosotani breaking of SO(10), study its further gauge symmetry breaking and calculate the particle spectrum. We find that all breakings can occur close to the weak scale; the top mass lies preferentially between 40 and 60 GeV, the second Z boson mass is O(200–400) GeV. The sparticle spectrum is quite heavy, apart possibly from a light chargino, whose mass can be as light as O(30) GeV.