相关论文: Quantitative size-dependent structure and strain d…
Fracture toughness is the material property characterizing resistance to failure. Predicting its value from the solid structure at the atomistic scale remains elusive, even in the simplest situations of brittle fracture. We report here…
Theory of electronic and optical properties of exciton and bi-exciton complexes confined in CdSe spherical nanocrystals is presented. The electron and hole states are computed using atomistic $sp^3d^5s^*$ tight binding Hamiltonian including…
The channel size distribution in hard sphere systems, based on the local neighbor correlation of four particle positions, is investigated for all volume fractions up to jamming. For each particle, all three particle combinations of…
We examine the structure of compact metal nanoparticles (NPs) forming polyhedral sections of face centered (fcc) and body centered (bcc) cubic lattices, which are confined by facets characterized by highly dense {100}, {110}, and {111}…
The temperature dependence of the dynamics of water inside microporous activated carbon fibers (ACF) is investigated by means of incoherent elastic and quasi- elastic neutron scattering techniques. The aim is to evaluate the effect of…
We compute exciton binding energies and fine-structure splittings in CdSe nanoplatelets with two zincblende geometries and one wurtzite geometry, finding that the wurtzite structure exhibits the largest bright-bright splitting due to its…
We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct…
The influence of the crystal structure inhomogeneities on the magnetic properties of cobalt nanoparticles with different aspect ratio and spherical nanoparticles of chromium dioxide, cobalt ferrite and magnetite has been studied by means of…
Four kinds of magic-size CdS clusters and two different regular CdS quantum dots have been studied by x-ray total scattering technique and pair distribution function method. Results for the regular CdS quantum dots could be modelled as a…
I investigate the behavior of spin-dependent parton distribution functions in the regions of small and large momentum fractions $x$. I present a systematic comparison between predictions for relevant observables obtained with various models…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
The propulsion of colloidal particles via planar traveling ultrasound waves has attracted increasing attention in recent years. A frequently studied type of particles is bullet-shaped and cup-shaped nano- and microparticles. Based on…
Extending the recently-developed bond-order-length-strength (BOLS) correlation mechanism [Sun CQ, Prog Solid State Chem 2007, 35, 1-159] to the pressure domain has led to atomistic insight into the phase stability of nanostructures under…
The present work investigates the morphological, micro-structural, compositional and fractal analysis for CsI thin films in case of "as-deposited" and "1 hour humid air aged". The variation of grain sizes obtained from transmission electron…
Colloidal nanoplatelets - quasi-two-dimensional sheets of semiconductor exhibiting efficient, spectrally pure fluorescence - form when liquid-phase syntheses of spherical quantum dots are modified. Despite intense interest in their…
Macroscopic fibres of carbon nanotubes are hierarchical structures combining long building blocks preferentially oriented along the fibre axis and a large porosity arising from the imperfect packing of bundles. Synchrotron small-angle X-ray…
We conduct numerical experiments to determine the density probability distribution function (PDF) produced in supersonic, isothermal, self-gravitating turbulence of the sort that is ubiquitous in star-forming molecular clouds. Our…
We calculate analytically the phase diagram of a two-dimensional square crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic lattice model that allows for defect…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…
We present a comprehensive structural characterization of two different highly pure nuclear graphites that compasses all relevant length scales from nanometers to sub-mm. This has been achieved by combining several experiments and neutron…