The structure of atomic nitrogen adsorbed on Fe(100)

Nitrogen atoms adsorbed on a Fe(100) surface cause the formation of an ordered c(2 × 2) overlayer with coverage 0.5. A structure analysis was performed by comparing experimental LEED I–V spectra with the results of multiple scattering model calculations. The N atoms were found to occupy fourfold hollow sites, with their plane 0.27 Å above the plane of the surface Fe atoms. In addition, nitrogen adsorption causes an expansion of the two topmost Fe layers by 10% (= 0.14 Å). The minimum r-factor for this structure analysis is about 0.2 for a total of 16 beams. The resulting atomic arrangement is similar to that in the (002) plane of bulk Fe₄N, thus supporting the view of a “surface nitride” and providing a consistent picture of the structural and bonding properties of this surface phase.     

Unusually low stretching frequency for CO adsorbed on Fe(100)

For CO adsorption on Fe(100) different adsorption species are detected with high resolution EELS (electron energy loss spectroscopy) which sequentially fill in with increasing coverage. Up to ～ 350 K and low CO exposure (≦1 L), a predominant molecular species with an unusually low stretching frequency, 1180–1245 cm^?1, is detected. This unusual CO bond weakening is consistent with a “lying down” binding configuration of CO. For higher CO coverages at 110 K, further CO adsorption states with vibrational frequencies of 1900–2055 cm^?1 are populated which are due to CO bound with the molecular axis perpendicular to the surface.     

Characteristics electron energy loss studies of molecular halogens adsorbed on Fe(100)

The electron energy loss spectra for several molecular Br₂ monolayers adsorbed on a chemisorbed bromine overlayer on Fe(1 0 0) show a sharp loss at about 3.0 to 3.8 eV. For one or more molecular layers of I₂ adsorbed on a chemisorbed iodine overlayer on Fe (1 0 0), a sharp electron loss feature is observed at 4.4 ± 0.2 eV. It is suggested that the electron energy losses for condensed Br₂ at 3.0 eV and for condensed I₂ at 4.4 eV are a result of a 1π_g to 2σ_u electron excitation.     

Interaction of carbon dioxide with Fe(110), stepped Fe(100) and Fe(111)

The adsorption of CO₂ on single crystal surfaces of Fe(110), regularly stepped Fe(110) and Fe(111) in the temperature range between 77 and 340 K was studied by means of He(I) UPS and measurements of the change in work function. The smooth Fe(110) face proved to be completely inactive with respect to CO₂ adsorption. On a stepped Fe(110) and an Fe(111) face CO₂ is adsorbed at 77 K in the form of a linear molecule and in the form of a species the nature of which is not yet clarified. This latter form is predominant at 140 K. With increasing temperature decomposition into CO and O and finally into C and O takes place.     

二维全同Nb4团簇在Cu(100)表面的结构稳定性和电子性质

使用基于密度泛函理论的第一性原理赝势法和超原胞模型,研究了吸附在Cu(100)表面上的二维有序排列的幻数团簇Nb4的结构稳定性及其电子结构性质.计算表明,四面体结构和平面的菱形结构的Nb4团簇都可以稳定地吸附在Cu(100)表面上,这个体系很可能有重要的应用前景.在Cu(100)表面上,菱形结构的Nb4比四面体结构的Nb4更稳定,从Nb4团簇的四面体结构到菱形结构,需经过的势垒高度约为0.94 eV/团蔟.电子结构的计算表明,在Nb4吸附后,Cu(100)表面与Nb4团簇间有明显的电荷重新分布,表面Cu原子的电子态密度也明显改变.     

Kinetic limitations in electronic growth of Ag films on Fe(100)

Quantum well (QW) resonances are identified in Ag films on an Fe(100) surface and are used in low energy electron microscopy to monitor film morphology during annealing and growth. We find that Ag films thermally decompose to thicknesses that are stabilized by QW states at the Gamma point. Novel growth morphologies are also observed that highlight the competition between kinetic limitations and the QW state energetics that promote electronic growth. These combined observations help to explain the unusual bifurcation mode of thermal decomposition that was reported previously for this system.     

Magnetic and structural properties of Fe(110)/Ag(111) and Fe(100)/Ag(100) multilayers

A comparison of the magnetic and structural properties and growth characteristics between Fe(110)/Ag(111) and Fe(100)/Ag(100) multilayers is presented. The two types of multilayers were made of the same constituent materials but with different oricutations, allowing us to examine the interesting interplay between structure and magnetism. We found fundamentally different magnetic properties including magnetocrystalline anisotropy and surface/interface and thin film magnetism for the two types of multilayers, and their origins were discussed. Presently at the Naval Research Laboratory. Presently at Argonne National Laboratory.     

锯齿型碳纳米管的结构衍生及电子特性

利用密度泛函理论研究锯齿型单、双壁碳纳米管从核到管状团簇直至纳米管的逐层结构衍生.研究结果表明五边形结构在管状团簇生长中发挥关键作用.此外,基于管状团簇的研究,运用周期性边界条件得到锯齿型单、双壁碳纳米管,并通过计算能带和态密度研究其电子特性.对单壁(n,0)和双壁(n,0)@(2n,0)碳纳米管,当n=3q(q为整数)时,具有金属或窄带隙半导体特性;n?=3q时,具有较宽带隙半导体特性,且带隙随管径的增加而减小.然而,小管径碳纳米管受曲率效应的明显影响,n?=3q的(4,0),(4,0)@(8,0)和(5,0)@(10,0)均呈现金属性;n=3q的(6,0)@(12,0)则表现出明显的半导体特性.     

Structural and electronic properties of Fe3O4/graphene/Ni(111) junctions

The Fe₃O₄(111)/graphene/Ni(111) trilayer is proposed to be used as an ideal spin‐filtering sandwich where the half‐metallic properties of magnetite are used. Thin magnetite layers on graphene/Ni(111) were prepared via successive oxidation of a thin iron layer predeposited on graphene/Ni(111) and the formed system was investigated by means of low‐energy electron diffraction and photoelectron spectroscopy. The electronic structure and structural quality of the graphene film sandwiched between two ferromagnetic layers remain unchanged upon magnetite formation as confirmed by experimental data.

     

Unique geometric and electronic structure of CO adsorbed on Ge(100): A DFT study

CO adsorption on the Ge(100) surface has been investigated using a slab model with density functional theory implemented in SIESTA. CO was found to be exclusively adsorbed on the asymmetric dimer with C attaching on the lower Ge dimer atom. The adsorption process is barrierless. The calculated adsorption energy and vibration frequencies are comparable to previous experimental results. The crystal orbital Hamilton analysis showed that the bonding between Ge and CO is mainly attributable to the Ge 4p_z orbital overlapping with C 2 s, or with CO molecular orbitals 3σ and 4σ. The repulsive energy between adsorbed CO molecules is less than 1 kcal/mol. The diffusion barrier of CO on the Ge(100) surface is about 14 kcal/mol.     

First-principles study of carbon atoms adsorbed on MgO(100) related to graphene growth

We have performed density functional theory calculations to understand the initial growth of graphene by studying the adsorption of carbon atoms on the oxide substrates such as magnesium oxide. For adsorption behaviors of carbon atoms on the MgO(100) surface, their adsorption geometries and binding energies are calculated. The binding of a carbon atom is the most stable at the on-top oxygen site on MgO(100). Such strong C–O binding is analyzed by examining the projected density of states. Then, we also increase the number of carbon atoms on MgO(100) to investigate their adsorption behaviors. Due to strong binding between carbon atoms, adsorbed carbon atoms form chain-like or graphene-like structures on the surface. Combined with relatively strong C–O binding, this result may explain the graphene growth on MgO(100) observed in available experiments.     

Structural stability and electronic properties of carbon star lattice monolayer

By means of the first-principles calculations, we have investigated the structural stability and electronic properties of carbon star lattice monolayer and nanoribbons. The phase stability of the carbon star lattice is verified through phononmode analysis and room temperature molecular dynamics simulations. The carbon star lattice is found to be metallic due to the large states across the Fermi-level contributed by pz orbital. Furthermore, the nanoribbons are also found to be metallic and no spin polarization occurs, except for the narrowest nanoribbon with one C12 ring, which has a ferromagnetic ground state. Our results show that carbon star lattice monolayer and nanoribbons have rich electronic properties with great potential in future electronic nanodevices.