Initial stages of the growth and magnetic properties of cobalt films on the Si(100)2 × 1 surface

Physics of the Solid State - The initial stages of the growth of cobalt films on the Si(100)2 × 1 surface and the dynamics of variation in their phase composition, electronic structure, and...     

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.     

Solid-phase synthesis of manganese silicides on the Si(100)2 × 1 surface

The solid-phase synthesis of manganese silicides on the Si(100)2 × 1 surface coated at room temperature by a 2-nm-thick manganese film has been investigated using high-energy-resolution photoelectron spectroscopy with synchrotron radiation. The dynamics of variation of the phase composition and electronic structure of the near-surface region with increasing sample annealing temperature to 600°C, has been revealed. It has been shown that, under these conditions, a solid solution of silicon in manganese, metallic manganese monosilicide MnSi, and semiconductor silicide MnSi_1.7 are successively formed on the silicon surface. The films of both silicides are not continuous, with the fraction of the substrate surface occupied by them decreasing with increasing annealing temperature. The binding energies of the Si 2p and Mn 3p electrons in the compounds synthesized have been determined.     

Passivation effect of allylamine molecule on the electronic structure of a Si(001) − (2 × 1) surface

The chemisorption of the allylamine molecule, which contains two functional groups (ethenyl and hydroxyl), on a Si(001) ? (2 × 1) surface was studied using density functional theory (ab-initio DFT) based on the pseudopotential approach. In particular, we focused on the determination of the most stable position of the CC double bond in the ethenyl group and observation of the passivation effect of allylamine on the electronic structure of the clean Si(001) ? (2 × 1) phase. For this purpose, all of the possible interaction mechanisms occurring at the interface were considered: (i) dissociative bonding where the CC bond is parallel to the silicon surface, (ii) dissociative bonding where the CC bond is perpendicular to the silicon surface, and (iii) the [2 + 2] CC cycloaddition reaction. From our total energy calculations, it was found that the bifunctional allylamine molecule attached to the Si(001) ? (2 × 1) surface through the amino functional group, by breaking the N–H bond and forming a Si–H bond and Si–NHCH2CHCH2 surface fragments. During this process, the ethenyl functional group remains intact, and so can be potentially used as an extra reactive site for additional chemical interactions. In addition to these findings, the nudged elastic band method (NEB) calculations related with the reaction paths showed that the parallel position of the CC bond with respect to the surface of the substrate is more favorable. In order to see the influence of the chemisorbed allylamine molecule on the surface states of the clean Si(001) – (2 × 1), we also plotted the density of states (DOS), in which it is seen that the clean Si(001) – (2 × 1) surface was passivated by the adsorption of allylamine.     

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.     

Initial growth stages of manganese films on the Si(100)2 × 1 surface

Initial growth stages of manganese films on the Si(100)2 × 1 surface at room temperature have been investigated using high-energy-resolution photoelectron spectroscopy, and the dynamics of the variation in their phase composition and electronic structure with the coverage growth has been revealed. It has been shown that the interfacial manganese silicide and the film of the solid solution of silicon in manganese are sequentially formed under these conditions on the silicon surface. The growth of the metal manganese film starts after the deposition of ～0.9 nm Mn. Segregation of silicon on the film surface is observed in the range of coverages up to 1.6 nm Mn.     

Ab initio study of surface electronic structure of phosphorus donor impurity on Ge(111)-(2×1) surface

We present the results of numerical modeling of the electronic properties of the Ge(111)-(2 × 1) surface in the vicinity of a P donor impurity atom near the surface. We have shown that, in spite of well-established bulk donor impurity energy level position at the very bottom of the conduction band, the surface donor impurity might produce an energy level below the Fermi energy, depending on impurity atom local environment. It has been demonstrated that the impurity located in subsurface atomic layers is visible in scanning tunneling microscopy experiment. The quasi-one-dimensional character of the impurity image observed in scanning tunneling microscopy experiments is confirmed by our computer simulations.     

Surface electronic structure of Ge(001)2 × 1: experiment and theory

Detailed studies of the surface electronic structure of Ge(001)2 × 1 have been performed with angle-resolved photoemission. Five surface structures are identified in the spectra and their initial-energy dispersions E(k_∥) are presented along the [010] direction. Employing the local density approximation and Green's functions, the surface band structure along this direction has been calculated self-consistently for an asymmetric dimer model of the 2 × 1-reconstructed surface. Four of the five experimental surface structures are identified with calculated surface states or resonances, i.e. the dangling-bond state and two different back-bond resonances. Excellent agreement is obtained between the experimental and theoretical dispersions for these surface electronic bands.     

Fundamental Role of the H-Bond Interaction in the Dissociation of NH_{3} on Si(001)-(2×1)

Further insight into the dissociative adsorption of NH_{3} on Si(001) has been obtained using a combined computational and experimental approach. A novel route leading to the dissociation of the chemisorbed NH_{3} is proposed, based on H-bonding interactions between the gas phase and the chemisorbed NH_{3} molecules. Our model, complemented by synchrotron radiation photoelectron spectroscopy measurements, demonstrates that the low temperature dissociation of molecular chemisorbed NH_{3} is driven by the continuous flux of ammonia molecules from the gas phase.     

Combined theoretical and experimental determination of the atomic structure and adsorption site of Na on the Si(100)2 × 1 surface

The Na/Si(100)2 × 1 interface is studied by both ab initio local density functional total energy DMol molecular calculations using very large cluster models and photoemission EXAFS which provides the unique feature of probing both Na adsorbate and Si substrate environments. Theoretical and experimental bond lengths are found to be in very good agreement and enable a definite assignment of the adsorption site: Na is adsorbed on a single site, the cave, with no Na-Na distance consistent with any “double layer” models. The growth and existence of a second Na layer are shown to occur only in presence of very low level impurities.     

Deposition behaviour of single Si adatom on p(2×2) Si(100) surface

The deposition of a single Si adatom on the p(2×2) reconstructed Si(100) surface has been simulated by an empirical tight-binding method. Using the perfect and defective Si surfaces as the deposition substrates, the deposition energies are mapped out around the research areas. From the calculated energy plots, the binding sites and several possible diffusion paths are achieved. The introduced defects will make the deposition behaviour different from that on the perfect surface.     

Atomic and electronic structures of Ag/Si(100)-c(6 × 2) surface: A first-principles study

Using the experimental data obtained mainly with the scanning tunneling microscopy observations, density functional theory calculations have been applied to examine an atomic structure of the Ag/Si(100)-c(6 × 2) reconstruction. A set of structural models has been proposed having a similar Si(100) substrate reconstruction which incorporates rows of top Si atom dimers and troughs in between the rows. Stability of about twenty models with various Ag coverage ranging from 1/6 to 1 ML has been tested, that allows reducing the number of plausible models to four. Two of these four models have been attributed to the “regular” intrinsic Ag/Si(100)-c(6 × 2) reconstruction, while the other two to its defect-induced modification. The latter is observed in the local areas near defects and domain boundaries and exhibits 3 × 2 periodicity. Comparing the results of calculations with the experimental STM images, it has been concluded that while the Si(100) substrate reconstruction is solid, the Ag subsystem is flexible due to the presence of the lightly bonded mobile Ag atoms.     

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.     

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.     

Dangling-bond logic gates on a Si(100)-(2 × 1)-H surface

Atomic-scale Boolean logic gates (LGs) with two inputs and one output (i.e. OR, NOR, AND, NAND) were designed on a Si(100)-(2 × 1)-H surface and connected to the macroscopic scale by metallic nano-pads physisorbed on the Si(100)-(2 × 1)-H surface. The logic inputs are provided by saturating and unsaturating two surface Si dangling bonds, which can, for example, be achieved by adding and extracting two hydrogen atoms per input. Quantum circuit design rules together with semi-empirical elastic-scattering quantum chemistry transport calculations were used to determine the output current intensity of the proposed switches and LGs when they are interconnected to the metallic nano-pads by surface atomic-scale wires. Our calculations demonstrate that the proposed devices can reach ON/OFF ratios of up to 2000 for a running current in the 10 μA range.     

Theoretical simulation of STM image of C60 molecules on Si(100)-(2 × 1) surface

Theoretical simulation of STM image of C₆₀ molecules on Si(100)-(2 × 1) surface was performed by the DV-Xα-LCAO method. The results excellently reproduced the internal stripe pattern of the STM image of C₆₀ observed by experiment. We confirm that it is the interaction between C₆₀ and the Si substrate which causes this internal structure.     

Monte Carlo simulated annealing study of mixed Si–Ge and C–C dimer adsorption on a Si (001) 2×1 surface

Energetics and structural relaxations related to the surface complexes formed by mixed Si–Ge and C–C dimer adsorption on predefined adsorption sites on a (2×1) reconstructed Si (001) surface are investigated. Monte Carlo simulated annealing procedure is used in conjugation with Tersoff's semi-empirical potentials. The reliability check of the method is performed by comparing our results for the case of Si–Ge dimer adsorption with the results reported by using ab initio pseudo-potential calculations. The agreement is found to be good. For carbon dimer adsorption, the nucleation centers are found to be different from those for Si and Ge. It is seen that carbon has a tendency to get adsorbed at the dangling bond site, or to form a Si–C–C–Si chain like structure under specific conditions.