Comparative study of adsorption characteristics of Cs on the GaN （0001） and GaN （0001） surfaces

The adsorption characteristics of Cs on GaN （0001） and GaN （0001） surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave uttrasoft pseudopotential method based on first-principles calculations. The results show that the most stable position of the Cs adatom on the GaN （0001） surface is at the N-bridge site for 1/4 monolayer coverage. As the coverage of Cs atoms at the N-bridge site is increased, the adsorption energy reduces. As the Cs atoms achieve saturation, the adsorption is no longer stable when the coverage is 3/4 monolayer. The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer, and then rises with Cs atomic coverage. The most stable position of Cs adatoms on the GaN （000i） surface is at H3 site for 1/4 monolayer coverage. As the Cs atomic coverage at H3 site is increased, the adsorption energy reduces, and the adsorption is still stable when the Cs adatom coverage is 1 monolayer. The work function reduces persistently, and does not rise with the increase of Cs coverage.     

Comparative study of adsorption characteristics of Cs on the GaN(0001) and GaN(000) surfaces

The adsorption characteristics of Cs on GaN(0001) and GaN(000) surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations.The results show that the most stable position of the Cs adatom on the GaN(0001) surface is at the N-bridge site for 1/4 monolayer coverage.As the coverage of Cs atoms at the N-bridge site is increased,the adsorption energy reduces.As the Cs atoms achieve saturation,the adsorption is no longer stable when the coverage is 3/4 monolayer.The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer,and then rises with Cs atomic coverage.The most stable position of Cs adatoms on the GaN(000) surface is at H3 site for 1/4 monolayer coverage.As the Cs atomic coverage at H3 site is increased,the adsorption energy reduces,and the adsorption is still stable when the Cs adatom coverage is 1 monolayer.The work function reduces persistently,and does not rise with the increase of Cs coverage.     

Electron-stimulated cesium atom desorption from the Cs/CsAu/Au/W system

This paper reports on a continuation of the investigation of electron-stimulated Cs-atom desorption from a tungsten surface on which cesium and gold films had been adsorbed at T = 300 K. Earlier studies revealed that Cs atoms start to desorb only after more than one monolayer of gold and more than one monolayer of cesium had been deposited on the tungsten surface. In this case, a coating consisting of a gold adlayer on tungsten, a CsAu compound possessing semiconducting properties, and a cesium monolayer capping CsAu (Cs/CsAu/Au/W) is formed on the tungsten surface at 300 K. The yield of atoms from this system exhibits a resonant dependence on the incident electron energy E _e , with an appearance threshold of 57 eV and a maximum at 64 eV. In this case, Cs atoms desorb in two channels, with one of them involving Cs desorption out of the cesium monolayer, and the other, from the CsAu monolayer. The Cs yield at E _e = 64 eV has been investigated in both desorption channels, with an additional cesium coating deposited on the already formed Cs/CsAu/Au/W layered system, as well as of the effect annealing produces on the yield and energy distributions of Cs atoms. It has been demonstrated that Cs atoms evaporated at 300 K on a layered coating with a cesium monolayer atop the CsAu layer on tungsten capped with a gold adlayer, rather than reflected from the cesium monolayer or adsorbing on it, penetrate through the cesium monolayer into the bulk of CsAu even with one CsAu layer present. The desorption yield does not vary with increasing cesium concentration at 300 K, but falls off gradually at 160 K. Annealing within the temperature range 320 K ≤ T _H ≤ 400 K destroys the cesium monolayer and the one-layer CsAu coating, but the multilayer CsAu compound does not break up in this temperature range even after evaporation of the cesium monolayer. It is shown that Cs atoms escape from the multilayer CsAu compound primarily out of the top CsAu layer.     

Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC,and h-BN

The magnetic properties of vacancies in 2D hexagonal structures—graphene and 2D-SiC and h-BN monolayers—have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.     

Adsorption configurations of carbon monoxide on gold monolayer supported by graphene or monolayer hexagonal boron nitride: a first-principles study

Using density functional theory with a semiempirical van der Waals approach proposed by Grimme, the adsorption behavior of carbon monoxide on a gold monolayer supported by graphene or monolayer hexagonal boron nitride has been investigated. Based on the changes in the Dirac cone of graphene and a Bader charge analysis, we observe that the Au(111) monolayer gains a small charge from graphene and monolayer h-BN. The adsorbed CO molecule adopts similar adsorption configurations on Au(111)/graphene and Au(111)/h-BN with Au-C distance 2.17?2.50 Å and Au-C-O angle of 123.9°–139.6°. Moreover, we found that for low CO coverages, bonding to the gold surface is surprisingly energy-favorable. Yet the CO adsorption binding energy diminishes at high coverage due to the repulsive van der Waals interactions between CO molecules.     

A SPALEED structural study of cesium adsorption on stepped copper surfaces Cu(211) and Cu(511)

The adsorption of cesium on stepped copper surfaces Cu(211) and Cu(511) at temperatures ranging from 130 to 300 K was studied using SPALEED. The two Cu substrates differ mainly in the low index orientation of the relatively short terraces and permit a comparison of the effect of orientation on the adsorption behaviour. For coverages between 0.6 and 1.8 ML on Cu(211) within the whole temperature range Cs forms quasihexagonal layers corresponding to rows of Cs atoms running along the step edges of the substrate. A strong 15% compression of the distance between Cs atoms along the step edge direction was found. Similar structures were found on Cu(511) where in addition at crystal temperatures in excess of 250 K and coverage of 1 monolayer, the Cs atoms induce a double step reconstruction of the substrate.     

Excitation of 2D plasmons in a Cs/W(110) system

The evolution of surface photoemission spectra was investigated for a Cs/W(110) system with metastable Cs coatings larger than a monolayer. It is demonstrated that 2D plasmons can be detected by threshold photoemission spectroscopy. Three photoemission peaks were observed, whose dependence on the Cs adsorption dose showed a complicated behavior. The peaks may be due to the photoinduced excitation of a plasmon in quasi-2D Cs clusters, a surface Cs plasmon, or an interface Cs-W plasmon.     

无序双层六角氮化硼量子薄膜的电子性质

基于安德森紧束缚模型,本文研究了无序双层六角氮化硼量子薄膜的电子性质. 数值计算结果表明在双层都无序掺杂的情况下,六角氮化硼量子薄膜的电子是局域的, 其表现为绝缘体性质;而对于单层掺杂(无论是氮原子还是硼原子)的双层六角氮化硼量子薄膜, 在能谱的带尾出现了持续的迁移率边.这就说明在单层掺杂的双层六角氮化硼量子薄膜中产生了 金属绝缘体转变.这一结果证实了有序-无序分区掺杂的理论模型,为理解及调控双层六角氮化硼量子薄膜 的电子性质提供了有益的理论指导.     

The influence of coadsorbed oxygen on the work function of Cs on Cu(100)

Deposition of Cs on clean Cu(100) forms hexagonal close-packed structures. Preadsorption of oxygen causes a disordering, a substantial increase in density of atoms, and a decrease of electron density in the Cs overlayer. The work function minimum Ф_min and maximum Ф_max of Cs on Cu(100) are lowered and shift to a longer time Cs deposition with preadsorbed oxygen. The results suggest that oxygen forms oxide-like bonds with Cu(100).     

Electronic structure and adsorption properties of the system Cs/O/W(110)

Comparative studies are carried out of the Cs/O/W(110) and Cs/W(110) adsorption systems. The method of threshold photoemission spectroscopy is used to study the work function and electronic structure in the energy region near the Fermi level as functions of the sub-monolayer cesium coverage. A significant increase of the saturation cesium coverage is observed on the O/W(110) surface. A new adsorption-induced surface band is observed in the electronic spectrum of the system Cs/O/W(110) with a binding energy ∼0.7 eV. For coverages of about one monolayer metallization of the adsorbed layer is observed. It is shown that the electronic structures of the systems Cs/O/W(110) and Cs/W(110) are similar for low coverages. A difference in the adsorption properties for these two systems occurs for coverages close to one monolayer, which is explained by the creation of new interaction centers of the Cs adatoms on the W(110) surface in the presence of oxygen. Fiz. Tverd. Tela (St. Petersburg) 39, 1683–1686 (September 1997)     

Coadsorption of cesium and oxygen on Ni(100): I. Cesium probing of NiO bonding

Low energy electron diffraction (LEED) and work function measurements have been used to study the interaction of Cs and O on (100) surfaces of Ni. Deposition of Cs on oxygen-chemisorbed Ni(100) changed the structure of the O array. The work function of this surface showed a minimum at 0.14 monolayer of Cs coverage and a maximum at 0.29 monolayer. On the other hand, Cs on oxidized Ni(100) could not change the oxygen arrangement at all, and the work function remained constant after reaching a minimum value. These two types of behavior of Cs can be used to probe the bonding states of O on metal surfaces. Our results suggest that the c(2×2) structure of O on Ni(100) is simple chemisorption rather than reconstruction and that the c(2×2) coexists with regions of disordered NiO on Ni(100). While LEED intensity variations detect primarily the chemisorbed c(2×2), other measurements like work function, ion neutralization and sticking coefficient should detect both kinds of NiO bonding.     

Electronic structure model of a metal-filled carbon nanotube

Carbon monolayer nanotubes filled with K, Rb, and Cs atoms, in which every ten carbon atoms captures an electron from the doping atoms, are considered. It is assumed that a positive charge in the bulk of the nanotube and a negative charge on its surface are distributed uniformly so that the potential energy of a conduction electron inside the nanotube is proportional to the square of the distance to its center. The dependences of the Fermi quasi-momentum for conduction electrons inside the nanotube on their volume density and the tube radius are obtained in the one-electron approximation for an arbitrary number of subbands of transverse motion. The Landauer formula is used for calculating the dependence of the conductivity of the metallic subsystem of the nanotube on its radius.     

Cesium enhanced oxidation of Ni(100)

It has been found by LEED and work function measurements that the presence of a fractional monolayer of Cs increased the oxidation rate of a Ni(100) surface by about thirteenfold. The NiO formed in two crystallographic orientations depending on the initial Cs coverage. Work function measurements suggest that in the enhanced oxidation the Cs atoms remained on top of the oxide.     

Isobar,low energy electron diffraction and loss spectroscopy measurements of cesium covered (110) gallium arsenide

Two thermodynamic “surface phases” are observed in the first Cs monolayer on (110) GaAs. These phases are characterized by different physical properties. We have also shown that in the first step of cesiation, the Cs atom is chemically bonded to the Ga atoms.     

Electronic structure of ultrathin Cs coatings on a Si(100)2×1 surface

The electronic structure and ionization energy of submonolayer Cs coatings on a Si(100)2×1 surface is investigated by threshold photo-emission spectroscopy. Two surface bands induced by Cs adsorption are observed, and their evolution is studied as a function of coverage. It is found that there are two “adsorption locations” for Cs atoms, where they interact with active dangling bonds at the surface. It has been determined that the Cs/Si(100)2×1 interface is semiconducting all the way down to monolayer coverage. The results show that Cs adsorption is predominantly of a covalent character. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 9, 699–702 (10 May 1997)     

外场调控下硼磷烯量子点的电子结构和光学性质研究

采用紧束缚近似方法对锯齿状六边形硼磷烯量子点在平面电场和垂直磁场调控下的电子结构和光学性质进行了研究. 研究表明,硼磷烯量子点作为直接带隙半导体,在无外加电场和磁场作用时,能隙不随尺寸的改变而变化. 在平面电场调控下,能隙随电场强度的增加逐渐减小直至消失,平面电场方向几乎不会对硼磷烯量子点体系产生影响, 且随量子点尺寸的增大,能隙消失所需电场强度逐渐减小. 在垂直磁场调控下,表现为体态的能级在磁场作用下形成朗道能级,而能隙边缘处的朗道能级近似为一个平带,不随磁通量的改变而变化,态密度主要分布于朗道能级处. 另外,垂直磁场作用下的光吸收主要是由朗道能级之间的跃迁引起的.     

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.     

NEA光电阴极的(Cs,O)激活工艺研究

在自行研制的负电子亲和势光电阴极性能评估实验系统上,首次利用动态光谱响应技术和变角X射线光电子能谱(XPS)表面分析技术研究了GaAs光电阴极的(Cs,O)激活工艺.获得了首次导Cs、(Cs,O)导入以及(Cs,O)循环的优化激活条件.XPS分析给出GaAs(Cs,O)的最佳激活层厚度为0.82 nm,首次导Cs达到峰值光电发射时的Cs覆盖率为0.71个单层.在优化激活条件下,可以在国产反射式GaAs上获得1025 μA/lm的积分灵敏度.     

Faraday rotations,ellipticity, and circular dichroism in magneto-optical spectrum of moiré superlattices

We study the magneto-optical conductivity of a number of van der Waals heterostructures, namely, twisted bilayer graphene, AB-AB and AB-BA stacked twisted double bilayer graphene and monolayer graphene and AB-stacked bilayer graphene on hexagonal boron nitride. As the magnetic field increases, the absorption spectrum exhibits a self-similar recursive pattern reflecting the fractal nature of the energy spectrum. Whilst twisted bilayer graphene displays only weak circular dichroism, the other four structures display strong circular dichroism with monolayer graphene and AB-stacked bilayer graphene on hexagonal boron nitride being particularly pronounced owing to strong inversion symmetry breaking properties of the hexagonal boron nitride layer. As the left and right circularly polarized light interact with these structures differently, plane-polarized incident light undergoes a Faraday rotation and gains an ellipticity when transmitted. The size of the respective angles is on the order of a degree.     

Initial stages of the interaction of sodium and cesium with gold

The desorption of Cs and Na atoms from the corresponding layers applied to a gold film deposited on textured tungsten ribbon with a preferred orientation of the (100) surface is studied by thermal desorption spectroscopy with the products of thermal desorption scanned on a pulsed time-of-flight mass spectrometer. The Cs atoms evaporated at T = 300 K are desorbed by two phases, one of which can be identified with the filling of a monolayer and the other can be attributed to the formation of the CsAu compound. The Na atoms evaporated at T = 300 K are desorbed by three phases associated with the formation of a monolayer coating, a sodium compound of with gold, and a multilayer sodium film.