Related papers: Exploring Morphology-Activity Relationships: Ab In…
A relativistic equation is proposed for the bound state of two particles, which is in accord with the boundary condition for the propagation of the negative-energy states and reduces to the (one-body)Dirac equation in the infinite limit of…
We consider a system of $N$ hard spheres sitting on the nodes of either the $\mathrm{FCC}$ or $\mathrm{HCP}$ lattice and interacting via a sticky-disk potential. As $N$ tends to infinity (continuum limit), assuming the interaction energy…
Identifying and controlling active sites in electrocatalysis remains a grand challenge due to restructuring of catalysts in the complex chemical environments during operation. Inactive precatalysts can transform into active catalysts under…
Covalent organic frameworks (COFs) have attracted significant attention due to their chemical versatility combined with a significant number of potential applications. Of particular interest are two-dimensional COFs, where the organic…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
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}$)--O surfaces of ZnO is presented. Particular attention is…
Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…
Self-organization of nanoparticles is a major issue to synthesize mesoscopic structures. Among the possible mechanisms leading to self-organization, the oriented attachment is efficient yet not completely understood. We investigate here the…
We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
Using concepts from fluid dynamics, a partial differential equation for the shape evolution of a metallic nanowire is derived from a semiclassical energy functional that includes electron-shell effects. A rich dynamics, involving movement…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The crystalline or liquid character of the downward cusp states in N-electron parabolic quantum dots (QD's) at high magnetic fields is investigated using conditional probability distributions obtained from exact diagonalization. These…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
We consider the steady-state behavior of pairs of active particles having different persistence times and diffusivities. To this purpose we employ the active Ornstein-Uhlenbeck model, where the particles are driven by colored noises with…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
In the present work we demonstrate the self-organized formation of anodic Mo-oxide nanotube arrays grown on a Mo sheet under suitable electrochemical conditions in glycerol/NH4F electrolytes. The resulting amorphous tubes can be…
Layered CoO$_2$ is of great interest for its promising properties but is meta-stable in its bulk form. CoO$_2$ was synthesized by converting the quasi-one-dimensional crystal structure of bulk Ca$_3$Co$_2$O$_6$ via a hydrothermal treatment.…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…