Silicene on Pb(111) surface should host massive Dirac fermions, as the DFT calculations suggest.

Effects of strain, charge doping and external electric field on kinetic magnetic properties hydrogen atoms a free-standing silicene layer are investigated by first-principles density functional theory. It was found that the strain most effective ways changing hydrogen-silicene binding energy, but they can only raise its value. The perpendicular also lower it albeit in narrower range. has strongest impact diffusion processes, barrier be modified up to 50% unstrained adsorption results locally...

We present the analysis of role substitutional doping on electronic structure Fe2O3 (hematite) (110) surface. The presence a heteroatom in different crystallographic positions surface layer hematite influences band structure—additional donor or acceptor states appear gap depending type and charge heteroatom. modifications play altering absorption coefficient, however to minor extent visible-light range. On other hand, all investigated substitutions seem advantageous for oxygen evolution...

We propose a powerful method for controlling interaction between silicene and substrate utilizing quantum size effect, which allows growing with tailored electronic properties. As an example we consider on ultrathin Pb(111) layers demonstrate how the properties of silicene, including binding energy Dirac bands, can easily be tuned by well states substrate. also discover novel mechanism protecting electrons from influence This is associated special arrangement part Si atoms in silicene. These...

We present analysis of the indirect role Co doping on electrocatalytic activity α-Fe2O3. Upon substitution one Fe atoms in hematite surface, we observed a promoting effect substitution, upon which overpotential required for water-splitting reaction decreased all sites investigated. The cobalt site itself, however, does not exhibit improved properties with respect to undoped hematite. results purely from altering nearest surface. conclude that is reduced formation structure resembling O2...

The effects of strain, charge doping, and external electric field on the electronic structure a free-standing silicene layer decorated by hydrogen atoms are studied first-principles density functional theory. Various phases, including insulating, metallic, spin-polarized, half-metallic have been found, depending these factors. most efficient way switching system between phases is doping. character energy gap H/silicene can also be modified, for charged or strained systems, originally...

We present the development of method for refitting ReaxFF parameters a system consisting mixed transition metal oxides. have tested several methods allowing to calculate differences between vectors forces acting on atoms obtained from reference DFT simulation and parameters-dependent ReaxFF. conclude that footrule yields best among investigated options. then validate using hematite supported (TiO2)n clusters. The results indicate refitted allow obtain acceptable geometries clusters upon MD...

One-dimensional long-range periodic structural deformation leads to a novel state of matter, called the rehybridization-induced sublattice-polarized charge density oscillation phase.

This work aims to explain the role of structural building units selected Zr-based Metal-Organic Frameworks (MOFs) in separation binary CO2/CH4 mixture. The results GCMC simulations imply that there is a significant difference adsorption capacities with respect different guest types for MOF topolo- gies. In most cases, preferable interactions are CO2 molecule, however, depending on topology, preference toward CH4 increases. study focused analysis geometrical factors host framework properties,...

In this work we use classical methods to develop an accurate model able describe the interactions between molecule of water and hematite surface. We study variation interaction energy surface regarding some geometrical aspects such as proximity different parts surface, molecule-surface distance, orientation molecule. obtain profiles compare them with results obtained using DFT. polarizable non-polarizable models find out best balance simple fast models, results. found that our developed...

Abstract We present the development of method for refitting ReaxFF parameters a system consisting mixed transition metal oxides. have tested several methods allowing to calculate differences between vectors forces acting on atoms obtained from reference DFT simulation and parameters-dependent ReaxFF. conclude that footrule yields best among investigated options. then validate using hematite supported (TiO 2 ) n clusters. The results indicate refitted allow obtain much better geometries...