相关论文: Exploring Morphology-Activity Relationships: Ab In…
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
A $\gamma\gamma$ angular correlation experiment has been performed to investigate the low-energy states of the nucleus $^{98}$Mo. The new data, including spin assignments, multipole mixing ratios and lifetimes reveal evidence for shape…
Systems of soft-core particles interacting via a two-scale potential are studied. The potential is responsible for peaks in the structure factor of the liquid state at two different but comparable length scales, and a similar bimodal…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
The nucleation and growth of pure titanium nanoparticles in a low-pressure sputter plasma has been believed to be essentially impossible. The addition of impurities, such as oxygen or water, facilitates this and allows the growth of…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
Charged (nano)particles confined in electrodynamic traps can evolve into strongly correlated Coulomb systems which are the subject of current investigation. Exciting physical phenomena associated to Coulomb systems are reported such as…
The atomic structure of the most stable reconstructed surface of cuprous oxide (Cu$_{2}$O)(111) surface has been a longstanding topic of debate. In this study, we develop on-the-fly machine-learned force fields (MLFFs) to systematically…
Using B3LYP method, the nearly spheric structure of [Ti7O28H26]2- , the rod-like structures of [Ti2O10H10]2- and [Ti7O30H10]2- chains and the structures of their neutral complexes with Cu2+ coordinated at various terminal or bridging oxygen…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
A molecular model for carbon dioxide is assessed regarding vapor-liquid equilibrium properties. Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular,…