Field ion microscopy of germanium: Field ionization and surface states

Field evaporated Ge tips were imaged with Ar and Ne at 80° K. The ions of these gases display identical field ion images. A striking correlation between the regional brightness of FIM and FEM patterns was found. Electron shadow microscopy and the behavior of FIM images above BIV indicate no local field enhancements, thus this correlation must be explained by the electronic structure of the surface. Explanation is furnished by a model, where electrons of the image gas tunnel preferentially into surface states. This model, based on the known fact that surface states of Ge contribute in field emission, is supported by the observation that in regions of low index poles, oxygen adsorption decreases the surface density of centers above which field ionization occurs.     

Combined field ion microscopy and transmission electron microscopy of heavy ion damage in tungsten

Abstract

A field ion microscopy (FIM) and transmission electron microscopy (TEM) investigation of radiation damage in tungsten after heavy ion bombardment has been carried out. Field ion specimens of tungsten were irradiated with 180–230 keV Xe⁺ ions. The irradiation doses were varied between 4 × 10¹¹ and 4 × 10¹² ions/cm². The irradiated specimens were examined in FIM. Experiments combining both TEM and FIM were performed in order to compare the results obtainable by these two methods. The distribution of defects visible by TEM was inhomogeneous. The influence of the imaging field in FIM on the defects visible in TEM is discussed.     

Effect of palladium particle size on the appearance of superstructure of graphite in palladium/graphite model catalyst

Scanning tunneling microscopy images of palladium particles supported on highly oriented pyrolytic graphite as a model catalyst in ultra-high vacuum have been observed. We found superstructures on graphite lattice due to electronic interaction between palladium particles and graphite in the vicinity of small two-dimensional palladium particles (lateral size <2 nm, height <0.5 nm). However, such superstructures could not be observed near larger three-dimensional palladium particles (lateral size ∼4 nm, height ∼2 nm). The results indicate the importance of not only the size but also the dimension of metal particles in interaction between palladium and graphite, the nature of which can be interpreted by the difference in electronic properties of atomic and bulk palladium. This has important implications to the understanding of metal-support electronic interaction and its effect on the surface catalytic reactivity of supported metal catalysts.     

Electronic states at junctions of molecular semiconductors

We consider properties of junctions for the field effect transistors (FET) geometry where molecular crystals or conducting polymers are used as semiconducting layers. In the molecular crystal Coulomb interaction of free electrons with surface polar phonons of the dielectric layer can lead to self-trapping of carriers and to the formation of a strongly coupled long-range surface polaron. The effect is further enhanced in presence of the bias electric field and strongly depends on the gate dielectric used.In conducting polymers instead of the usual band bending near the contact interface, new allowed electronic bands appear inside the band gap. As a result the bias electric field and the injected charge penetrate into the polymer via creation of the soliton lattice whose period changes with the distance from the contact surface. The current through the contact is performed via moving solitons.     

Magnetic force microscopy study of magnetic stray-field effects due to mechanical surface modifications of patterned Permalloy thin films

The domain structure of magnetic thin films is strongly influenced by the presence of surface defects. We have used a scanning tunneling microscope for local surface modifications of thin Permalloy films by mechanical interaction between tip and sample. The changes of the magnetic stray-field distribution due to local topographic modifications have been probed by magnetic force microscopy. The relationship between the surface morphology and the micromagnetic structure is studied for different types of surface modifications.     

Clustering effect in the crystallization process of a CuZr amorphous alloy

The structural relaxation and crystallization processes of the Cu₅₀Zr₅₀ amorphous alloy have been studied by field ion microscopy (FIM) on an atomic scale. An interesting phenomenon which we call the clustering effect was observed for the first time as far as we know. In the temperature range 673–723 K, clusters consisting of 3, 4, or 5 atoms formed and migrated towards certain crystalline centers. They then combined with one another and rearranged to produce an ordered atomic array. This clustering process including the formation, migration, combination and rearrangement of clusters is considered as a structural relaxation process.     

Quantum-Mechanical Study of Small Au2Pdn （n=1 ～ 4） Clusters

Gold-doped palladium clusters, Au2Pdn （n=1～4）, are investigated using the density functional method B3LYP with relativistic effective core potentials （RECP） and LANL2DZ basis set. The possible geometrical configurations with their electronic states are determined, and the stability trend is investigated. Several low-lying isomers are determined, and many of them are in electronic configurations with a high-spin multiplicity. Our results indicate that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters, and the lower stability as the structures grow in size. The present calculations are useful to understanding the enhanced catalytic activity and selectivity gained by using gold-doped palladium catalyst.     

Ab initio calculation of neutral and singly charged Mgn (n?11) clusters

Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mg_n, singly charged cationic Mg_n⁺ and singly charged anionic Mg_n⁻ clusters consisting of up to 11 atoms have been studied systematically by ab initio method within the norm-conserving pseudopotentials. In addition to the electronic shell effects, the “closed” geometrical structure can also enhance the stability of the clusters. The enhanced stability for the cationic cluster resulted from the removal of an antibonding electron is larger than that for the anionic cluster by promoting an extra electron to occupy a bonding orbital. The density of states (DOS) shows the increase in interaction between valence and unoccupied states leads to an increase in s-p hybridization.     

Intersubband optical absorption coefficient changes and refractive index changes in a two-dimensional quantum pseudodot system

The optical absorption coefficient changes and refractive index changes associated with intersubband transitions in a two-dimensional quantum pseudodot system under the influence of a uniform magnetic field are theoretically investigated. In this regard, the electronic structure of the pseudodot system is studied using the one-band effective mass theory, and by means of the compact density matrix approach linear and nonlinear optical absorption coefficient and refractive index changes are calculated. The effects of an external magnetic field and the geometrical size of the pseudodot system on the optical absorption coefficient and refractive index changes are investigated. It is found that the absorption coefficient and refractive index changes are strongly affected not only by an external magnetic field but also by the geometrical size of the pseudodot system.     

Resonance structure of dynamic fractional Stark ladders in laser-driven biased superlattices

The resonance structure of an electronic Floquet state in a dynamic fractional Stark ladder (DFSL) is examined based on the scattering theory applied to a dressed potential resulting from renormalization of a laser-electron interaction to an original potential. Here, the DFSL is realized in laser-driven biased superlattices with a fractional matching ratio of a Bloch frequency to a laser frequency. It is revealed that, in contrast to a conventional understanding, the DFSL resonance position and lifetime tend to redshift and shorten, respectively, with an increase in strength of the laser field, and further, these show irregular changes in a limited region of the strength. The underlying physics is discussed in detail.     

Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles

We present the results of ab initio density functional theory calculations on the energetic, and geometric and electronic structure of Li-intercalated (6,6) silicon carbide nanotube (SiCNT) bundles. Our results show that intercalation of lithium leads to the significant changes in the geometrical structure. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated (6,6) SiCNT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial space are susceptible for intercalation. The present calculations suggest that the SiCNT bundle is a promising candidate for the anode material in battery applications.     

Electronic states on the surface of graphite

Graphite consists of graphene layers in an AB (Bernal) stacking arrangement. The introduction of defects can reduce the coupling between the top graphene layers and the bulk crystal producing new electronic states that reflect the degree of coupling. We employ low temperature high magnetic field scanning tunneling microscopy (STM) and spectroscopy (STS) to access these states and study their evolution with the degree of coupling. STS in magnetic field directly probes the dimensionality of electronic states. Thus two-dimensional states produce a discrete series of Landau levels while three-dimensional states form Landau bands providing a clear distinction between completely decoupled top layers and ones that are coupled to the substrate. We show that the completely decoupled layers are characterized by a single sequence of Landau levels with square-root dependence on field and level index indicative of massless Dirac fermions. In contrast weakly coupled bilayers produce special sequences reflecting the degree of coupling, and multilayers produce sequences reflecting the coexistence of massless and massive Dirac fermions. In addition we show that the graphite surface is soft and that an STM tip can be quite invasive when brought too close to the surface and that there is a characteristic tip-sample distance beyond which the effect of sample-tip interaction is negligible.     

DFT study of BaTiO<Subscript>3</Subscript> (001) surface with O and O<Subscript>2</Subscript> adsorption

Progress of scanning tunneling microscopy (STM) allowed to handle various molecules adsorbed on a given surface. New concepts emerged with molecules on surfaces considered as nano machines by themselves. In this context, a thorough knowledge of surfaces and adsorbed molecules at an atomic scale is thus particularly invaluable. In this work, within the framework of density functional theory (DFT), we present an electronic and structural ab initio study of a BaTiO₃ (001) surface (perovskite structure) in its paraelectric phase. As far as we know the atomic and molecular adsorption of oxygen at surface is then analyzed for the first time in the literature. Relaxation is taken into account for several layers. Its analysis for a depth of at least four layers enables us to conclude that a reasonable approximation for a BaTiO₃ (001) surface is provided with a slab made up of nine plans. The relative stability of two possible terminations is considered. By using a kinetic energy cut off of 400 eV, we found that a surface with BaO termination is more stable than with TiO₂ termination. Consequently, a surface with BaO termination was chosen to adsorb either O atom or O₂ molecule and the corresponding calculations were performed with a coverage 1 on a (1×1) cell. A series of cases with O₂ molecule adsorbed in various geometrical configurations are also analyzed. For O₂, the most favorable adsorption is obtained when the molecule is placed horizontally, with its axis, directed along the Ba-Ba axis and with its centre of gravity located above a Ba atom. The corresponding value of the adsorption energy is -9.70 eV per molecule (-4.85 eV per O atom). The molecule is then rather extended since the O–O distance measures 1.829 ?. By comparison, the adsorption energy of an O atom directly located above a Ba atom is only -3.50 eV. Therefore we are allowed to conclude that the O–O interaction stabilizes atomic adsorption. Also the local densities of states (LDOS) corresponding to various situations are discussed in the present paper. Up to now, we are not aware of experimental data to be compared to our calculated results.     

氢负离子在磁场和金属面附近电子通量分布的研究

利用半经典开轨道理论, 研究了磁场和金属面附近氢负离子的剥离电子通量分布, 并揭示了电子通量分布中的振荡结构与经典轨道之间的关系.固定离子到金属面的距离, 研究了不同的磁场强度对电子通量分布的影响. 结果表明, 由于与电子通量分布相联系的剥离电子的经典轨迹增加, 随着磁场强度的增加, 通量分布变得复杂. 此外发现剥离电子的能量变化也会影响电子通量分布. 因此可以通过改变磁场强度大小和剥离电子的能量来调控剥离电子通量分布和干涉图样. 研究结果对于理解负离子在外场、表面附近的电子流通量和剥离电子干涉图样问题以及将来实验研究负离子的光剥离显微问题都可以提供一定的参考. 关键词： 开轨道理论 电子通量 金属面 磁场     

波导型钯(Pd)膜氢传感器数值模拟及优化

基于离子交换波导的集成型器件是氢敏传感器中很有发展潜力的一种. 传感区域由离子交换波导及其表面的金属钯膜组成, 通过有限差分法（FDM）计算了这种波导结构中的导模及表面等离子模的模场分布, 分析了其传播特性与钯膜光学常数的关系, 并结合束传播方法（BPM）对钯膜的厚度进行了优化, 使其具有最高的灵敏度.     

Dynamics of the Langevin model subjected to colored noise: Functional-integral method

We have discussed the dynamics of Langevin model subjected to colored noise, by using the functional-integral method (FIM) combined with equations of motion for mean and variance of the state variable. Two sets of colored noise have been investigated: (a) one additive and one multiplicative colored noise, and (b) one additive and two multiplicative colored noise. The case (b) is examined with relevance to a recent controversy on the stationary subthreshold voltage distribution of an integrate-and-fire model including stochastic excitatory and inhibitory synapses and a noisy input. We have studied the stationary probability distribution and dynamical responses to time-dependent (pulse and sinusoidal) inputs of the linear Langevin model. Model calculations have shown that results of the FIM are in good agreement with those of direct simulations (DSs). A comparison is made among various approximate analytic solutions such as the universal colored noise approximation (UCNA). It has been pointed out that dynamical responses to pulse and sinusoidal inputs calculated by the UCNA are rather different from those of DS and the FIM, although they yield the same stationary distribution.     

Field—ion microscopy observation of single—walled carbon nanotubes

Field-ion microscopy(FIM),a tool for surface analysis with atomic resolution,has been employed to observe the end structure of single-walled carbon nanotubes(SWCNTs).FIM images revealed the existence of open SWCNT ends,Amorphous carbon atoms were also observed to occur around SWCNTs and traditional field evaporation failed to remove them.Heat treatment was found to be efficacious in altering the end structures of SWCNT bundles.Carbon and oxygen atoms released from heated tungsten filament are believed to be responsible for the decoration imposed on the SWCNT ends.     

The 5f localization/delocalization in square and hexagonal americium monolayers: a FP-LAPW electronic structure study

The electronic and geometrical properties of bulk americium and square and hexagonal americium monolayers have been studied with the full-potential linearized augmented plane wave (FP-LAPW) method. The effects of several common approximations are examined: (1) non-spin polarization (NSP) vs. spin polarization (SP); (2) scalar-relativity (no spin-orbit coupling (NSO)) vs. full-relativity (i.e., with spin-orbit (SO) coupling included); (3) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that both spin polarization and spin orbit coupling play important roles in determining the geometrical and electronic properties of americium bulk and monolayers. A compression of both americium square and hexagonal monolayers compared to the americium bulk is also observed. In general, the LDA is found to underestimate the equilibrium lattice constant and give a larger total energy compared to the GGA calculations. While spin orbit coupling shows a similar effect on both square and hexagonal monolayer calculations regardless of the model, GGA versus LDA, an unusual spin polarization effect on both square and hexagonal monolayers is found in the LDA results as compared with the GGA results. The 5f delocalization transition of americium is employed to explain our observed unusual spin polarization effect. In addition, our results at the LDA level of theory indicate a possible 5f delocalization could happen in the americium surface within the same Am II (fcc crystal structure) phase, unlike the usually reported americium 5f delocalization which is associated with crystal structure change. The similarities and dissimilarities between the properties of an Am monolayer and a Pu monolayer are discussed in detail.     

Field-ion microscopy of GaAs and GaP

Clean surfaces of GaAs and GaP were studied by field-ion microscope (FIM). Field-ion images with ordered surfaces were first obtained in pure hydrogen, neon-50% hydrogen and pure neon gases at 78 K, by using channeltron electron multiplier arrays (CEMA). The field-ion images of GaAs were quite similar to those of GaP with respect to the surface structure and the image contrast. They showed the anisotropies of the ion emission and the surface structure between the [111] and $\text{[}\text{1}\text{1}\text{1}\text{]}$ orientations. Ring steps expected from a spherical surface were observed on the (111) and {100} planes, but not on the $\text{[}\text{1}\text{1}\text{1}\text{]}$ and {110} planes. The regional brightness of the FIM patterns was discussed in terms of the Knor and Müller model and the atomic and electronic structures of the surface. The image field of these crystals was much lower than that of metals usually used in FIM. For example, the image field strength for the hydrogen and GaAs system was about 1.1 V/Å. The reduction of the field necessary to image was also discussed in terms of the field penetration effect.     

Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface

The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular dynamics simulations between 100 K and 1073 K. Calculations predict a steep change in the morphological and electronic cluster structure around 800 K in excellent agreement with previous experimental evidence. At low temperature, the cluster geometry is mainly controlled by the substrate structure; however, upon the transition temperature, the cluster-substrate interaction decreases appreciably, and the cluster adopts a geometry more stable in vacuum and becomes metallic. These results illustrate at an atomistic level the influence of temperature on the geometrical and electronic properties of oxide-supported clusters.