ZnSe nanospirals including structures with polarity continuation and polarity frustration are simultaneously observed at atomic resolution. Through careful analysis of polarity within each dumbbell based on aberration-corrected high-angle annular-dark-field imaging, polarity continuation across parallel polytype interfaces as well as the surrounding Z-shape faulted dipoles is verified. Moreover...

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT opti...

New analytical formulas for the electronic stopping power and the energy loss straggling of low velocity extended charge projectiles in the degenerate electron gas are calculated within the dielectric function method. The stopping and straggling effective charges Zeff of a projectile were analysed. They are found to differ one from the other and to depend on the electron gas density rs, on the ...

A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is ...

We prove that the interaction among neutral atoms in ThomasFermi theory behaves, for large separation I, like Π~. The constant Γ is independent of the atomic nuclear charges, but does depend on the relative positions of the nuclei. We also show that Γ is not a simple sum of pair terms, i.e. in TF theory three and higher body terms persist into the asymptotic (in /) region.