Related papers: A Density Functional Study of Bare and Hydrogenate…
We have studied the fundamental process of hydrogen binding at interstitial, vacancy and grain boundary (GB) in palladium crystals using Density-Functional Theory. It showed that hydrogen prefers to occupy the octahedral interstitial site…
The simplest atomic nucleus, deuteron, provides key insights into the strong nuclear interactions among quarks and gluons that shape the visible universe. We present the first attempt to calculate the internal structure of the deuteron by…
The determination of the densest packings of regular tetrahedra (one of the five Platonic solids) is attracting great attention as evidenced by the rapid pace at which packing records are being broken and the fascinating packing structures…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
Ab initio calculations of cadmium chalcogenide nanoclusters with terminating groups (H, O, N, and C atoms bound to the surface sulfur) are considered as a simulation for the species produced in typical synthesis of bio-conjugates with…
It was recently argued that certain relativistic theories at finite density can exhibit an unconventional spectrum of Goldstone excitations, with gapped Goldstones whose gap is exactly calculable in terms of the symmetry algebra. We confirm…
Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…
Microscopy of polymer electrolyte membranes that have undergone operation under fuel cell conditions, have revealed a well defined band of platinum in the membrane. Here, we propose a physics based model that captures the mechanism of…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
In the present work, we conduct large-scale orbital-free DFT calculations to study the energetics of vacancy clustering in aluminum from electronic structure calculations. The simulation domains considered in this study are as large as…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
We introduce a scheme to design patchy particles so that a given target crystal is the global free-energy minimum at sufficiently low temperature. A key feature is a torsional component to the potential that only allows binding when…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
A new platinate was recently discovered when Nd2O3 was explored as a platinum capture material in the Ostwald process, formed by a direct reaction between PtO2(g) and Nd2O3. The crystal structure of this new platinate and its composition,…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…