Related papers: Designing rigid carbon foams
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
We employ a combination of optical UV- and electron-beam-lithography to create an atom chip combining sub-micron wire structures with larger conventional wires on a single substrate. The new multi-layer fabrication enables crossed wire…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
We report density functional study of alternate fullerene-like cage structures and finite closed capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48,…
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…
The high-symmetry pseudocubic init cell is often used for modelling the electronic structure of halide perovskites. However, direct comparison of the band structure with more realistic low-symmetry phases is impeded by the zone folding. We…
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
We study a physical system consisting of a Bose-Einstein condensate confined to a ring shaped lattice potential interrupted by three weak links. The system is assumed to be driven by an effective flux piercing the ring lattice. By employing…
Density-functional calculations are used to study various plausible structures of the wurtzite InN $(0001)$ and $(000{\bar 1})$ surfaces. These structures include the unreconstructed surfaces, surfaces with monolayers of In or N, several…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
A set of sp2 amorphous carbons involving natural mineral shungite carbon and antraxolite as well as two synthetic carbon blacks were investigated by using neutron powder diffraction and inelastic neutron scattering at low temperature. NDP…
A magnetically trapped 87Rb Bose-Einstein condensate is used as a sensitive probe of short-range electrical forces. In particular, the electric polarization of, and the subsequent electric field generated by, 87Rb adsorbates on conducting…
By mapping the interactions of colloidal particles onto the problem of minimizing areas, the physics of foams can be used to understand the phase diagrams of both charged and fuzzy colloids. We extend this analogy to study the elastic…
Two-mode valence electron configuration of carbon atoms lays the foundation of the unique two-mode amorphous state of the monoatomic carbon solid. From the fundamentals of solid-state physics, sp$^3$ and sp$^2$ amorphous carbons are two…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…