Search results for "Zigzag"
showing 10 items of 59 documents
Influence of spray trajectories on characteristics of cold-sprayed copper deposits
2021
Abstract Industrial robots are widely used in cold spray (CS) as well as thermal spray to produce various coatings by precisely controlling kinematic parameters during the process. However, the robot trajectory and its effect on the characteristics of CS deposits are important, but not fully studied. This article introduces four typical spray trajectories, including zigzag path, cross path, parallel path, and spiral path, to elaborate thick CS Cu deposits, and characterizes the corresponding Cu deposits, respectively. The experimental results revealed that the spray trajectories have a major influence on the associated thermal history and the residual stress distribution. However, no signif…
Density functional theory studies of OH-modified open-ended single-wall zigzag carbon nanotubes (SWCNTs)
2010
Abstract Functionalized carbon nanotubes (CNTs) are often formed as result of oxidation and cleaning of raw product grown on metal catalyst. Structure and energy of ideal and OH-modified single-wall nanotubes (SWCNTs) of different length (2.8, 7.0 and 13.5 A) were obtained at the DFT-B3LYP level. From one to nine OH groups were added at the end of the nanotube and a nonadditive dependence of attachment energy on the number of substituents was observed. The energetics of SWCNT end substitution with OH groups was supported by high level MP2 and CCSD(T) determination of reaction energy: R – H + 1 / 2 O 2 → R – OH + Δ E for methane, benzene and anthracene. In addition, a vibrational analysis of…
On-surface Synthesis of a Chiral Graphene Nanoribbon with Mixed Edge Structure.
2020
Abstract Chiral graphene nanoribbons represent an important class of graphene nanomaterials with varying combinations of armchair and zigzag edges conferring them unique structure‐dependent electronic properties. Here, we describe the on‐surface synthesis of an unprecedented cove‐edge chiral GNR with a benzo‐fused backbone on a Au(111) surface using 2,6‐dibromo‐1,5‐diphenylnaphthalene as precursor. The initial precursor self‐assembly and the formation of the chiral GNRs upon annealing are revealed, along with a relatively small electronic bandgap of approximately 1.6 eV, by scanning tunnelling microscopy and spectroscopy.
Large-Cavity Coronoids with Different Inner and Outer Edge Structures
2020
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. Here, we report the on-surface synthesis of C168 and C140 coronoids, referred to as [6]- and [5]coronoid, respectively, using 5,9-dibromo-14-phenylbenzo[m]tetraphene as the precursor. These coronoids entail large cavities (>1 nm) with inner zigzag edges, distinct from their outer armchair edges. While [6]coronoid is planar, [5]coronoid is not. Low-temperature scanning tunneling microscopy/spectroscopy and noncontact atomic force microscopy unveil structural and electronic properties in accordance with those obtained from density functional theory calculation…
DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walle…
2012
Linearly conjugated benzene rings (acenes), belt-shaped molecules (cyclic acenes), and models of single-walled carbon nanotubes (SWCNTs) with one carboxylic group at the open end were fully optimized at the B3LYP/6-31G* level of theory. These models were selected to obtain some insight into the nuclear isotropic changes resulting from systematically increasing the basic building units of open-tip-monocarboxylated SWCNTs. In addition, the position of radial breathing mode (RBM), empirically correlated with the SWCNT diameter, was directly related with the radius of model cyclic acene rings. A regular convergence of selected structural, NMR, and Raman parameters with the molecular system size…
Fully interlocked three-dimensional molecular scaffolding: Synthesis, X-ray structure, magnetic and nitrogen sorption study
2012
Abstract The reaction of M(NO3)2·6H2O (M = Co or Ni), N,N-diethyl-ethylenediamine (deen) and sodium dicyanamide (dca) afforded the complex {[M(deen)(μ1,5-dca)2]}n (where for 1, M = Co and for 2, M = Ni). The complexes have been characterized structurally and magnetically. X-ray analysis reveals that the isomorphous complexes 1 and 2 feature similar infinite three-dimensional scaffolding-like structure to generate the fascinating molecular assembly. All the {N(CN)2}− ligands present in the complexes are connected to the symmetry related metal centers in an end-to-end fashion through bent {N(CN)2}− ligands. The zigzag linkage propagates parallel to three crystallographic axes to form a fully …
Graphene nanoribbons subject to gentle bends
2012
Since graphene nanoribbons are thin and flimsy, they need support. Support gives firm ground for applications, and adhesion holds ribbons flat, although not necessarily straight: ribbons with high aspect ratio are prone to bend. The effects of bending on ribbons' electronic properties, however, are unknown. Therefore, this article examines the electromechanics of planar and gently bent graphene nanoribbons. Simulations with density-functional tight-binding and revised periodic boundary conditions show that gentle bends in armchair ribbons can cause significant widening or narrowing of energy gaps. Moreover, in zigzag ribbons sizeable energy gaps can be opened due to axial symmetry breaking,…
1D ferrimagnetism in homometallic chains
1990
The magnetic properties of the cobalt zigzag chain Co(bpy)(NCS)2 (bpy=2,2′‐bipyridine) are discussed on the basis of an Ising‐chain model that takes into account alternating Landé factors. It is emphasized, for the first time, that a homometallic chain containing only one type of site can give rise to a 1D ferrimagneticlike behavior. Juan.J.Borras@uv.es , Eugenio.Coronado@uv.es
Computer-aided design of substrate integrated waveguide filters for microwave and millimeter-wave applications
2009
In this paper, a Computer-Aided Design (CAD) tool of Substrate Integrated Waveguide (SIW) filters for high frequency applications is described. Some synthesis techniques are successfully combined with a fast and accurate full-wave analysis method, thus designing several practical examples of in-line and cross-coupled SIW filters. Prototypes have been manufactured and measured showing good results for different filter topologies. A novel zigzag coupling scheme is proposed for SIW compact filters in order to achieve very restrictive specifications of ultra-wideband (UWB) systems.
Structure of the new mineral sarrabusite, Pb5CuCl4(SeO3)4, solved by manual electron-diffraction tomography.
2012
The new mineral sarrabusite Pb5CuCl4(SeO3)4 has been discovered in the Sardinian mine of Baccu Locci, near Villaputzu. It occurs as small lemon–yellow spherical aggregates of tabular crystals (< 10 µm) of less than 100 µm in diameter. The crystal structure has been solved from and refined against electron diffraction of a microcrystal. Data sets have been measured by both a manual and an automated version of the new electron-diffraction tomography technique combined with the precession of the electron beam. The sarrabusite structure is monoclinic and consists of (010) layers of straight chains formed by alternating edge-sharing CuO4Cl2 and PbO8 polyhedra parallel to the c axis, which sha…