相关论文: Zigzag equilibrium structure in monatomic wires
We investigate theoretically an interacting metallic wire with a strong magnetic field directed along its length and show that it is a new and highly tunable one-dimensional system. By considering a suitable change in spatial geometry, we…
We investigate the structure and mechanical behavior of assemblies of frictionless, nearly rigid equal-sized beads, in the quasistatic limit, by numerical simulation. Three different loading paths are explored: triaxial compression,…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
Following the discovery of a new family of kagom\'e prototypical materials with structure AV$_3$Sb$_5$ (A = K, Rb, Cs), there has been heightened interest in studying the correlation-driven electronic phenomena in these kagom\'e lattice…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
Ginzburg-Landau-de Gennes -type covariant theories are extensively used in connection with twist grain boundary (TGB) phases of chiral smectogens. We analyze the stability conditions for the linear, covariant elasticity theory of smectic-C…
Electronic transport properties of Au nano-structure are investigated using both experimental and theoretical analysis. Experimentally, stable Au nanowires were created using mechanically controllable break junction in air, and simultaneous…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
Within the effective-mass approximation, we theoretically investigated the electronic and transport properties of 2D semiconductor quantum wires (QWs) with anisotropic effective masses and different orientations with respect to the…
We investigate structural parameters, i.e., bond lengths and bond angles of isolated uncapped zigzag single-wall nanotubes in detail. The bond lengths and bond angles are determined for several radii tubes by using a theoretical procedure…
It is shown that a compound elastic structure, which displays a dynamic instability, may be designed as the union (or 'fusion') of two structures which are stable when separately analyzed. The compound elastic structure has two degrees of…
In the warm dense regime, where the electron temperature is increased to the same order of the Fermi temperature, the dynamical stability of elemental metals depends on its electronic band structure as well as its crystal structure. It has…
Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
We investigate the elementary excitations of quasi one-dimensional S=1/2 systems built up from zig-zag chains with general isotropic exchange constants, using exact (Lanczos) diagonalization for 24 spins and series expansions starting from…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…