相关论文: Surface Orientation Strengthening in Metallic Nano…
Linear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions, motivating a detailed study of nanoscale…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
MD simulations reveal that many aspects of SWNT nucleation and growth from solid and liquid metal particles are similar. In both cases graphitic islands lift off the cluster surface to form caps that grow into SWNTs. However, in contrast to…
We investigate theoretically the effects of elastic and plastic deformations on heterogeneous nucleation and nanowire formation. In the first case, the influence of the confinement of the critical nucleus between two parallel misfitting…
We present an electron energy loss study using energy filtered TEM of spatially resolved surface plasmon excitations on a silver nanorod of aspect ratio 14.2 resting on a 30 nm thick silicon nitride membrane. Our results show that the…
We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…
We analyse how the spatial localisation properties of pairing correlations are changing in a major neutron shell of heavy nuclei. It is shown that the radial distribution of the pairing density depends strongly on whether the chemical…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
We report experimental evidence of surface dominated transport in single crystalline nanoflake devices of topological insulator Bi1.5Sb0.5Te1.8Se1.2. The resistivity measurements show dramatic difference between the nanoflake devices and…
Energetics and conductance in jellium modelled nanowires are investigated using the local-density-functional-based shell correction method. In analogy with studies of other finite-size fermion systems, e.g., simple-metal clusters or He-3…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
We study the electronic and transport properties of a topological insulator nanowire including selective magnetic doping of its surfaces. We use a model which is appropriate to describe materials like Bi$_2$Se$_3$ within a k.p approximation…
We report on the experimental realization of Pb1-xSnxTe pentagonal nanowires (NWs) with [110] orientation using molecular beam epitaxy techniques. Using first-principles calculations, we investigate the structural stability in NWs of SnTe…
We analyze the electronic structure of different surface terminations for infinite-layer nickelates. Surface NiO$_2$ layers are found to be buckled, in contrast to planar bulk layers. While the rare-earth terminated surface fermiology is…
The existence of metal whiskers is attributed to the energy gain due to electrostatic polarization of needle shaped metal filaments in the electric field induced by surface imperfections: contaminations, oxide states, etc. A proposed theory…
Whereas bulk bismuth supports very-high mobility, light, Dirac electrons and holes in its interior, its boundaries support a layer of heavy electrons in surface states formed by spin orbit interaction in the presence of the surface electric…
We study the linewidth of the surface plasmon resonance in the optical absorption spectrum of metallic nanoparticles, when the decay into electron-hole pairs is the dominant channel. Within a semiclassical approach, we find that the…
Random networks offer fertile ground for achieving complexity and criticality, both crucial for an unconventional computing paradigm inspired by biological brains' features. In this work, we focus on characterizing and modeling different…
Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the…