Related papers: Designing rigid carbon foams
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
We investigate the electronic structure of the strongly anisotropic, quasi low dimensional purple bronze Li0.9Mo6O17. Building on all-electron ab-initio band structure calculations we obtain an effective model in terms of four maximally…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
We study the optimal packing of short, hard spherocylinders confined to lie tangential to a spherical surface, using simulated annealing and molecular dynamics simulations. For clusters of up to twelve particles, we map out the changes in…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
A two-component Bose-Einstein condensate of cold atoms with a strong intercomponent repulsion leading to the spatial separation of the components has been numerically studied. Configurations with a multiple quantized vortex in one…
Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…
The topologically engineered complex Schwarzites architecture has been used to build novel and unique structural components with a high specific strength. The mechanical properties of these building blocks can be further tuned, reinforcing…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
We investigate magnetism in amorphous carbon as suggested by the recently reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. The ferromagnetic ordered Hg2CuTi-type crystal structure…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
We investigate the form and stability of a cloud of atoms confined in a harmonic trap when the scattering length is negative. We find that, besides the known low density metastable solution, a new branch of Bose condensate appears at higher…
Electrolyte gating is a powerful technique for accumulating large carrier densities in surface two-dimensional electron systems (2DES). Yet this approach suffers from significant sources of disorder: electrochemical reactions can damage or…
We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…
We perform a first principle calculation on the electronic properties of carbon doped graphitic boron nitride graphitic BN. It was found that carbon substitution for either boron or nitrogen atom in graphitic BN can induce spontaneous…