Related papers: Main-Group Metal Elements as Promising Active Cent…
The covalent functionalization of carbon allotropes represents a main topic in the growing field of nano materials. However, the development of functional architectures is impeded by the intrinsic polydispersibility of the respective…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
5d transition metal oxides offer new opportunities to test our understanding of the interplay of correlation effects and spin-orbit interactions in materials in the absence of a single dominant interaction. The subtle balance between…
Exploring high-efficiency and low-cost electrocatalysts is valuable for water-splitting technologies. Recently, Si-group compounds have attracted increasing attention in electrocatalysis, considering the abundant Si-group elements on Earth.…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
The intercalant alkaline metals, Ca, Sr, & Ba, are sources of a periodic perturbation on the bilayer graphene, which leads to the formation of an N-type semiconductors. The twist angle between graphene layers applies disorder to the…
Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucidate how dopant adatoms deposited on Cu and Ag surfaces become…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
The similarity renormalization group (SRG) has been successfully applied to soften interactions for ab initio nuclear calculations. In almost all practical applications in nuclear physics, an SRG generator with the kinetic energy operator…
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,…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost. Yet their vast compositional and…
An efficient method with no numerical diagonalization of a huge Hamiltonian matrix and calculation of a tedious Green's function is proposed to acquire the exact energy spectrum and dynamical conductivity in a gated AA-stacking $N$-layer…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
Motivated by the recent wealth of exotic magnetic phases emerging in two-dimensional frustrated lattices, we investigate the origin of possible magnetism in the monolayer family of triangular lattice materials $MX_2$ ($M$={V, Mn, Ni},…
Ac electrical measurements have been reported for alkali halide mixed crystals that were melt grown from NaCl, KCl and KBr starting materials. They showed a nonlinear variation of all the electrical parameters with the bulk composition.…
Symplectic symmetry approach to clustering (SSAC) in atomic nuclei, recently proposed, is modified and further developed in more detail. It is firstly applied to the light two-cluster $^{20}$Ne + $\alpha$ system of $^{24}$Mg, the latter…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
Supercapacitors (S-C) are short-term energy storage elements that find many applications, e.g., electronic charging devices and suppressors of power fluctuations in grids that are interfaced with sustainable sources. The capacitance of an…
Among wurtzite-type ferroelectrics, scandium-doped aluminum nitride (ScAlN) has emerged as a leading candidate for CMOS-compatible low-voltage memory, combining strong spontaneous polarization with process compatibility. A remarkable…