Related papers: Structure of aluminum atomic chains
Architected materials derive their properties from the geometric arrangement of their internal structural elements. Their designs rely on continuous networks of members to control the global mechanical behavior of the bulk. Here, we…
This study investigates the structural stability of ionized gold clusters of sizes ranging from 22 to 100 atoms, contrasting compact, cage and planar structures. While it is well known that neutral clusters in the upper part of this size…
The structural and electronic properties of germanene coated Ge$_2$Pt clusters have been determined by scanning tunneling microscopy and spectroscopy at room temperature. The interior of the germanene sheet exhibits a buckled honeycomb…
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
Linear conductance of junctions formed by graphene flakes with order of nanometer-thick electrodes attached at the corners of the flakes is studied. The explored structures have sizes up to 20000 atoms and the conductance is studied as a…
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to $L=\sigma$ and the molecule is free to adopt any configuration.…
Thermomechanical processing such as annealing is one of the main methods to tailor the mechanical properties of materials, however, much is unknown about the reorganization of dislocation structures deep inside macroscopic crystals that…
The mechanism of multivalent counterion-induced bundle formation by filamentous actin (F-actin) is studied using a coarse-grained model and molecular dynamics simulation. Real diameter size, helically ordered charge distribution and twist…
We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The consistent force field 91 is extended for accurate simulation…
We report a systematic study of the transport properties of coupled one-dimensional metallic chains as a function of the number of parallel chains. When the number of parallel chains is less than 2000, the transport properties show…
Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve…
We propose an experimental scheme to effectively assemble chains of dipolar gases with an uniform length in a multi-layer system. The obtained dipolar chains can form a chain crystal with the system temperature easily controlled by the…
We examine the conductance properties of a chain of Na atoms between two metallic leads in the limit of low bias. Resonant states corresponding to the conductance channel and the local charge neutrality condition cause conductance…
Topological metal/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron…
We extend linkage unfolding results from the well-studied case of polygonal linkages to the more general case of linkages of polygons. More precisely, we consider chains of nonoverlapping rigid planar shapes (Jordan regions) that are hinged…
The study of granular crystals, metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics,…
Aluminum scandium nitride (AlScN) is a promising barrier material for gallium nitride (GaN)-based transistors for the next generation of radio-frequency electronic devices. In this work, we examine the transport properties of two…
Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals.…
Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…