相关论文: Orbital Hybridization-Driven Stabilization and Rea…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
Rare earth cerium oxide (ceria) nanoparticles are stabilized using end-functional phosphonated-PEG oligomers. The complexation process and structure of the resulting hybrid core-shell singlet nanocolloids are described, characterized and…
In this article, we review the analytical and numerical approaches for computing the phase space structures in two degrees-of-freedom Hamiltonian systems that arise in chemical reactions. In particular, these phase space structures are the…
The ultrawide-bandgap semiconductor $\beta$-Ga2O3 holds exceptional promise for next-generation power electronics and deep-ultraviolet optoelectronics, yet its widespread application is hindered by the lack of cost-effective, high-quality…
In this work the synthesis of ZrO$_{2}$-CeO$_{2}$ and ZrO$_{2}$-CeO$_{2}$/SiO$_{2}$ were developed, based on the process to form ordered mesoporous materials such as SBA-15 silica. The triblock copolymer Pluronic P-123 was used as template,…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations,…
Atomic and electronic structures of a polar surface of MgO formed on Ag(111) was investigated by using reflection high energy electron diffraction (RHEED), Auger electron spectroscopy, electron energy loss spectroscopy (EELS), and…
Zeta potentials of several polar protic (water, ethylene glycol, formamide) as well as polar aprotic (dimethyl sulfoxide) liquids were measured in contact with three non-polar surfaces using closed-cell electro-osmosis. The test surfaces…
In order to shed light on the electronic structure of Na_xCoO_2, and motivated by recent Co L-edge X-ray absorption spectra (XAS) experiments with polarized light, we calculate the electronic spectrum of a CoO_6 cluster including all…
Ferroelectric nematic phases are a new class of polar fluids in which spontaneous polarization is directly coupled to the orientational order, providing unique opportunities for creating self-organized materils with spatially modulated…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…
Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely…
Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here…
The metastable nature of the ferroelectric phase of HfO$_2$ is a significant impediment to its industrial application as a functional ferroelectric material. In fact, no polar phases exist in the bulk phase diagram of HfO$_2$, which shows a…
Polar metals, materials in which electric polarisation and metallicity coexist, are exceptionally rare because itinerant electrons screen long-range dipoles and favour centrosymmetric structures. Engineering polar textures in a conducting…
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi…